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CHEMDIV-ZINC02947831

 MMsINC code: MMs00896553
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NC2CCCCCC2)C)C(=C1)C
InChI:   InChI=1/C21H26N4O2/c1-14-13-19(26)23-20-17-11-7-8-12-18(17)25(24(14)20)15(2)21(27)22-16-9-5-3-4-6-10-16/h7-8,11-13,15-16H,3-6,9-10H2,1-2H3,(H,22,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -5.07204  SlogP: 3.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160091  Sterimol/B1: 2.70791  Sterimol/B2: 3.96278  Sterimol/B3: 5.22575
  Sterimol/B4: 9.10227  Sterimol/L: 15.5281 
 
 Surface and Volume Properties
  Accessible surface: 611.988  Positive charged surface: 386.505  Negative charged surface: 225.483  Volume: 360.5
  Hydrophobic surface: 494.341  Hydrophilic surface: 117.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.