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CHEMDIV-ZINC04734251

 MMsINC code: MMs00946189
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C25H29N3O2/c1-16-7-6-10-23(17(16)2)28-25(29)22-15-26-24(21-9-5-4-8-20(21)22)27-18-11-13-19(30-3)14-12-18/h4-5,8-9,11-17,23H,6-7,10H2,1-3H3,(H,26,27)(H,28,29)/t16-,17+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.919 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: 0.0775142  Sterimol/B1: 3.63107  Sterimol/B2: 4.03643  Sterimol/B3: 4.85022
  Sterimol/B4: 11.0574  Sterimol/L: 15.6922 
 
 Surface and Volume Properties
  Accessible surface: 693.998  Positive charged surface: 469.901  Negative charged surface: 213.254  Volume: 406
  Hydrophobic surface: 607.448  Hydrophilic surface: 86.55
 
 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.