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CHEMDIV-ZINC06737985

 MMsINC code: MMs01006262
Type: Neutral
Formula: C27H25N3O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCc1ccccc1)cc2N1CCC(CC1)C
InChI:   InChI=1/C27H25N3O2/c1-17-11-13-30(14-12-17)22-15-21(28-16-18-7-3-2-4-8-18)23-24-25(22)29-32-27(24)20-10-6-5-9-19(20)26(23)31/h2-10,15,17,28H,11-14,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.46154  SlogP: 6.154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709116  Sterimol/B1: 3.61567  Sterimol/B2: 3.63026  Sterimol/B3: 7.0534
  Sterimol/B4: 8.65883  Sterimol/L: 17.0635 
 
 Surface and Volume Properties
  Accessible surface: 702.271  Positive charged surface: 443.136  Negative charged surface: 253.846  Volume: 412.375
  Hydrophobic surface: 602.18  Hydrophilic surface: 100.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.