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ASINEX-ZINC00880425

 MMsINC code: MMs00205666
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1cc2C=C(CN(Cc3ccccc3)C(=O)NC3CCCCC3)C(=O)Nc2cc1
InChI:   InChI=1/C25H29N3O3/c1-31-22-12-13-23-19(15-22)14-20(24(29)27-23)17-28(16-18-8-4-2-5-9-18)25(30)26-21-10-6-3-7-11-21/h2,4-5,8-9,12-15,21H,3,6-7,10-11,16-17H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.422  SlogP: 4.8416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658872  Sterimol/B1: 3.34156  Sterimol/B2: 3.89691  Sterimol/B3: 4.36538
  Sterimol/B4: 9.3473  Sterimol/L: 17.2078 
 
 Surface and Volume Properties
  Accessible surface: 708.356  Positive charged surface: 492.083  Negative charged surface: 216.273  Volume: 416.875
  Hydrophobic surface: 612.495  Hydrophilic surface: 95.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.