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NCID-ZINC01607114

 MMsINC code: MMs02258940
Type: Neutral
Formula: C18H27N3O4
SMILES:   OC(=O)C(NC(=O)CCNC(=O)C(N)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C18H27N3O4/c1-12(2)10-15(18(24)25)21-16(22)8-9-20-17(23)14(19)11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.431 g/mol  logS: -2.89359  SlogP: 0.67817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562752  Sterimol/B1: 2.44631  Sterimol/B2: 4.22372  Sterimol/B3: 4.70449
  Sterimol/B4: 6.09518  Sterimol/L: 19.7416 
 
 Surface and Volume Properties
  Accessible surface: 671.031  Positive charged surface: 438.128  Negative charged surface: 232.903  Volume: 349.125
  Hydrophobic surface: 424.481  Hydrophilic surface: 246.55
 
 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.