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CHEMDIV-ZINC02472003

 MMsINC code: MMs00879359
Type: Neutral
Formula: C21H24N4
SMILES:   n12ncnc1NC(CC2c1ccc(cc1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H24N4/c1-14(2)16-8-10-18(11-9-16)20-12-19(17-6-4-15(3)5-7-17)24-21-22-13-23-25(20)21/h4-11,13-14,19-20H,12H2,1-3H3,(H,22,23,24)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -6.14028  SlogP: 5.04722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119356  Sterimol/B1: 2.43185  Sterimol/B2: 3.09844  Sterimol/B3: 5.42684
  Sterimol/B4: 7.47402  Sterimol/L: 16.8382 
 
 Surface and Volume Properties
  Accessible surface: 608.164  Positive charged surface: 402.52  Negative charged surface: 205.645  Volume: 342.5
  Hydrophobic surface: 468.393  Hydrophilic surface: 139.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.