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NCID-ZINC01678306

 MMsINC code: MMs02313108
Type: Neutral
Formula: C18H22N4O2
SMILES:   O=C(NNCCC(=O)NC(Cc1ccccc1)C)c1ccncc1
InChI:   InChI=1/C18H22N4O2/c1-14(13-15-5-3-2-4-6-15)21-17(23)9-12-20-22-18(24)16-7-10-19-11-8-16/h2-8,10-11,14,20H,9,12-13H2,1H3,(H,21,23)(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.18123  SlogP: 1.45347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615782  Sterimol/B1: 1.969  Sterimol/B2: 3.68599  Sterimol/B3: 4.30286
  Sterimol/B4: 8.85792  Sterimol/L: 18.1256 
 
 Surface and Volume Properties
  Accessible surface: 629.851  Positive charged surface: 419.271  Negative charged surface: 210.58  Volume: 327.25
  Hydrophobic surface: 491.285  Hydrophilic surface: 138.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.