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PUBCHEM-ZINC06187636

 MMsINC code: MMs03588819
Type: Neutral
Formula: C21H22N4O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)Nc1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C21H22N4O3/c1-14(15-8-4-2-5-9-15)20(27)22-18(13-26)21(28)23-19-12-17(24-25-19)16-10-6-3-7-11-16/h2-12,14,18,26H,13H2,1H3,(H,22,27)(H2,23,24,25,28)/t14-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=88.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.73062  SlogP: 2.296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043298  Sterimol/B1: 2.02852  Sterimol/B2: 4.04735  Sterimol/B3: 5.45154
  Sterimol/B4: 6.06784  Sterimol/L: 20.7836 
 
 Surface and Volume Properties
  Accessible surface: 676.038  Positive charged surface: 399.319  Negative charged surface: 276.719  Volume: 363.125
  Hydrophobic surface: 471.59  Hydrophilic surface: 204.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.