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CHEMDIV-ZINC06802390

 MMsINC code: MMs01029442
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)Cc1cccnc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C23H26N4O2/c1-16-7-2-5-11-20(16)25-22(28)15-27-23(29)19-10-4-3-9-18(19)21(26-27)13-17-8-6-12-24-14-17/h3-4,6,8-10,12,14,16,20H,2,5,7,11,13,15H2,1H3,(H,25,28)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.50217  SlogP: 3.17907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904711  Sterimol/B1: 2.7143  Sterimol/B2: 3.88775  Sterimol/B3: 5.00515
  Sterimol/B4: 9.37749  Sterimol/L: 16.2446 
 
 Surface and Volume Properties
  Accessible surface: 671.081  Positive charged surface: 475.026  Negative charged surface: 196.055  Volume: 386.125
  Hydrophobic surface: 561.419  Hydrophilic surface: 109.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.