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ENAMINE-ZINC07060253

 MMsINC code: MMs01721535
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2cc3CCCCc3cc2)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C25H29N3O3/c1-3-25(21-11-5-4-6-12-21)23(30)28(24(31)27-25)16-22(29)26-17(2)19-14-13-18-9-7-8-10-20(18)15-19/h4-6,11-15,17H,3,7-10,16H2,1-2H3,(H,26,29)(H,27,31)/t17-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -6.47529  SlogP: 4.00684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782313  Sterimol/B1: 1.969  Sterimol/B2: 2.6286  Sterimol/B3: 6.11759
  Sterimol/B4: 8.84928  Sterimol/L: 18.4092 
 
 Surface and Volume Properties
  Accessible surface: 721.008  Positive charged surface: 456.541  Negative charged surface: 264.467  Volume: 414.25
  Hydrophobic surface: 576.57  Hydrophilic surface: 144.438
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.