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CHEMDIV-ZINC04760808

 MMsINC code: MMs00948331
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C25H29N3O2/c1-16-9-8-13-21(17(16)2)28-25(29)20-15-26-24(19-11-5-4-10-18(19)20)27-22-12-6-7-14-23(22)30-3/h4-7,10-12,14-17,21H,8-9,13H2,1-3H3,(H,26,27)(H,28,29)/t16-,17+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.32084  SlogP: 5.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515583  Sterimol/B1: 3.27251  Sterimol/B2: 3.80432  Sterimol/B3: 4.69961
  Sterimol/B4: 9.22504  Sterimol/L: 19.0629 
 
 Surface and Volume Properties
  Accessible surface: 701.407  Positive charged surface: 480.398  Negative charged surface: 211.412  Volume: 407.875
  Hydrophobic surface: 615.085  Hydrophilic surface: 86.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.