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AURORAFEINCHEMIE-ZINC03812975

 MMsINC code: MMs00456597
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(Cc1ccccc1)C(=O)NCC1CC2C(N(C1)C)Cc1c3c2cccc3n(c1)C
InChI:   InChI=1/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.00437  SlogP: 4.69027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245238  Sterimol/B1: 3.16834  Sterimol/B2: 4.01418  Sterimol/B3: 4.60284
  Sterimol/B4: 5.91574  Sterimol/L: 22.1103 
 
 Surface and Volume Properties
  Accessible surface: 714.1  Positive charged surface: 505.372  Negative charged surface: 203.978  Volume: 406.375
  Hydrophobic surface: 630.586  Hydrophilic surface: 83.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00456598
AURORAFEINCHEMIE-ZINC03812975