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CHEMDIV-ZINC06797389

 MMsINC code: MMs01025902
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C21H26N4O2/c1-15-12-16(2)14-23(13-15)19(26)8-5-11-25-20-17(6-3-9-22-20)24-10-4-7-18(24)21(25)27/h3-4,6-7,9-10,15-16H,5,8,11-14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -2.27847  SlogP: 3.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079134  Sterimol/B1: 2.28937  Sterimol/B2: 4.9532  Sterimol/B3: 5.77639
  Sterimol/B4: 6.40643  Sterimol/L: 17.5794 
 
 Surface and Volume Properties
  Accessible surface: 640.555  Positive charged surface: 434.16  Negative charged surface: 206.394  Volume: 360.25
  Hydrophobic surface: 505.91  Hydrophilic surface: 134.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.