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COMGENEX-ZINC06711118

 MMsINC code: MMs01191249
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCC(CC2)C)C(=O)NCc1ccncc1
InChI:   InChI=1/C24H29N3O3/c1-17-6-10-24(11-7-17)27(23(29)20-5-3-4-18(2)14-20)21(16-30-24)22(28)26-15-19-8-12-25-13-9-19/h3-5,8-9,12-14,17,21H,6-7,10-11,15-16H2,1-2H3,(H,26,28)/t17-,21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.91507  SlogP: 3.72022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780908  Sterimol/B1: 2.0455  Sterimol/B2: 3.55785  Sterimol/B3: 4.10543
  Sterimol/B4: 12.9999  Sterimol/L: 17.1417 
 
 Surface and Volume Properties
  Accessible surface: 675.377  Positive charged surface: 480.096  Negative charged surface: 195.281  Volume: 405
  Hydrophobic surface: 589.014  Hydrophilic surface: 86.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.