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CHEMDIV-ZINC00248120

 MMsINC code: MMs00845962
Type: Neutral
Formula: C19H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCc1ncccc1)C1CCC(CC1)C
InChI:   InChI=1/C19H29N3O2/c1-13(2)17(19(24)21-12-16-6-4-5-11-20-16)22-18(23)15-9-7-14(3)8-10-15/h4-6,11,13-15,17H,7-10,12H2,1-3H3,(H,21,24)(H,22,23)/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -3.69885  SlogP: 2.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920774  Sterimol/B1: 2.28232  Sterimol/B2: 3.20069  Sterimol/B3: 4.60897
  Sterimol/B4: 8.84216  Sterimol/L: 16.2838 
 
 Surface and Volume Properties
  Accessible surface: 615.765  Positive charged surface: 443.677  Negative charged surface: 172.088  Volume: 344.625
  Hydrophobic surface: 498.44  Hydrophilic surface: 117.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.