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PUBCHEM-ZINC03805217

 MMsINC code: MMs03076820
Type: Neutral
Formula: C23H30N4O4
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCc1cccnc1)C(CC(C)C)CC(=O)NO
InChI:   InChI=1/C23H30N4O4/c1-16(2)11-19(13-21(28)27-31)22(29)26-20(12-17-7-4-3-5-8-17)23(30)25-15-18-9-6-10-24-14-18/h3-10,14,16,19-20,31H,11-13,15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -3.86803  SlogP: 2.24947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823824  Sterimol/B1: 1.969  Sterimol/B2: 3.70731  Sterimol/B3: 3.95468
  Sterimol/B4: 10.9353  Sterimol/L: 19.5787 
 
 Surface and Volume Properties
  Accessible surface: 733.026  Positive charged surface: 490.644  Negative charged surface: 242.382  Volume: 419.625
  Hydrophobic surface: 514.069  Hydrophilic surface: 218.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.