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ANALYTICONDISCOVERY-ZINC03841808

 MMsINC code: MMs00028553
Type: Tautomer
Formula: C27H29N5O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccc(N(C)C)cc3)C2)=CC=C1NC(=O)Nc1cc
ccc1
InChI:   InChI=1/C27H29N5O3/c1-30(2)22-10-8-19(9-11-22)25(33)31-15-18-14-20(17-31)24-13-12-23(26(34)32(24)16-18)29-27(35)28-21-6-4-3-5-7-21/h3-13,18,20H,14-17H2,1-2H3,(H2,28,29,35)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.561 g/mol  logS: -4.8805  SlogP: 3.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12135  Sterimol/B1: 2.39015  Sterimol/B2: 3.57235  Sterimol/B3: 5.05703
  Sterimol/B4: 11.5338  Sterimol/L: 17.4264 
 
 Surface and Volume Properties
  Accessible surface: 748.024  Positive charged surface: 532.385  Negative charged surface: 215.639  Volume: 450
  Hydrophobic surface: 644.544  Hydrophilic surface: 103.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00028552
ANALYTICONDISCOVERY-ZINC03841808