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PUBCHEM-ZINC06279902

 MMsINC code: MMs03655148
Type: Neutral
Formula: C25H27N3O3
SMILES:   O1CCCC1CNC(=O)C(N1C(c2c(cccc2)C1=O)c1c2c([nH]c1C)cccc2)C
InChI:   InChI=1/C25H27N3O3/c1-15-22(20-11-5-6-12-21(20)27-15)23-18-9-3-4-10-19(18)25(30)28(23)16(2)24(29)26-14-17-8-7-13-31-17/h3-6,9-12,16-17,23,27H,7-8,13-14H2,1-2H3,(H,26,29)/t16-,17+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.11341  SlogP: 3.80072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192514  Sterimol/B1: 2.09111  Sterimol/B2: 3.70019  Sterimol/B3: 7.36556
  Sterimol/B4: 7.53103  Sterimol/L: 17.297 
 
 Surface and Volume Properties
  Accessible surface: 678.21  Positive charged surface: 452.325  Negative charged surface: 225.042  Volume: 408.75
  Hydrophobic surface: 582.943  Hydrophilic surface: 95.267
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.