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CHEMDIV-ZINC04575637

 MMsINC code: MMs00938311
Type: Neutral
Formula: C25H31N3O3
SMILES:   OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C25H31N3O3/c1-4-18-12-14-19(15-13-18)28-24(30)27-22-10-6-5-9-20(22)25(28,31)23(29)26-21-11-7-8-16(2)17(21)3/h5-6,9-10,12-17,21,31H,4,7-8,11H2,1-3H3,(H,26,29)(H,27,30)/t16-,17-,21+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -6.47172  SlogP: 4.69857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173416  Sterimol/B1: 3.19999  Sterimol/B2: 5.31628  Sterimol/B3: 5.435
  Sterimol/B4: 7.82065  Sterimol/L: 14.5757 
 
 Surface and Volume Properties
  Accessible surface: 673.423  Positive charged surface: 431.083  Negative charged surface: 242.34  Volume: 418
  Hydrophobic surface: 515.378  Hydrophilic surface: 158.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.