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COMGENEX-ZINC04145868

 MMsINC code: MMs01129293
Type: Neutral
Formula: C27H29N3O2
SMILES:   o1c2cc(n(c2cc1C)CC)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29N3O2/c1-3-30-23-18-20(2)32-25(23)19-24(30)27(31)29-16-14-28(15-17-29)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-19,26H,3,14-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.55243  SlogP: 5.47192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868266  Sterimol/B1: 2.16148  Sterimol/B2: 2.45748  Sterimol/B3: 6.19519
  Sterimol/B4: 9.28296  Sterimol/L: 18.6283 
 
 Surface and Volume Properties
  Accessible surface: 720.179  Positive charged surface: 463.357  Negative charged surface: 256.822  Volume: 431.25
  Hydrophobic surface: 658.928  Hydrophilic surface: 61.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01129294
COMGENEX-ZINC04145868