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COMGENEX-ZINC06663017

MMsINC code: MMs01176124

Type: Neutral
Formula: C18H18N4O
SMILES:   O=C(N(C(C)c1ccccc1)Cc1[nH]ccn1)c1ccncc1
InChI:   InChI=1/C18H18N4O/c1-14(15-5-3-2-4-6-15)22(13-17-20-11-12-21-17)18(23)16-7-9-19-10-8-16/h2-12,14H,13H2,1H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=250.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -2.46593  SlogP: 3.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181456  Sterimol/B1: 2.46024  Sterimol/B2: 2.90013  Sterimol/B3: 4.98531
  Sterimol/B4: 7.56657  Sterimol/L: 13.2664 
 
 Surface and Volume Properties
  Accessible surface: 509.698  Positive charged surface: 342.738  Negative charged surface: 166.959  Volume: 295.75
  Hydrophobic surface: 398.052  Hydrophilic surface: 111.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.