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CHEMDIV-ZINC05012165

MMsINC code: MMs00979055

Type: Neutral
Formula: C21H22N4O
SMILES:   O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1ccc(cc1)CCCC
InChI:   InChI=1/C21H22N4O/c1-2-3-6-14-9-11-15(12-10-14)25-13-18(26)19(20(25)22)21-23-16-7-4-5-8-17(16)24-21/h4-5,7-12H,2-3,6,13,22H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.434 g/mol  logS: -6.15976  SlogP: 3.62207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0251452  Sterimol/B1: 2.63069  Sterimol/B2: 2.79698  Sterimol/B3: 4.285
  Sterimol/B4: 7.49664  Sterimol/L: 20.5177 
 
 Surface and Volume Properties
  Accessible surface: 637.329  Positive charged surface: 421.162  Negative charged surface: 216.167  Volume: 345.125
  Hydrophobic surface: 493.799  Hydrophilic surface: 143.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.