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CHEMDIV-ZINC03912241

 MMsINC code: MMs00921131
Type: Neutral
Formula: C20H23N5O2
SMILES:   O(C(=O)C1CCCN(C1)c1ncnc2n(ncc12)-c1cc(ccc1)C)CC
InChI:   InChI=1/C20H23N5O2/c1-3-27-20(26)15-7-5-9-24(12-15)18-17-11-23-25(19(17)22-13-21-18)16-8-4-6-14(2)10-16/h4,6,8,10-11,13,15H,3,5,7,9,12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -4.80966  SlogP: 2.90342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168017  Sterimol/B1: 2.69341  Sterimol/B2: 3.29818  Sterimol/B3: 4.58057
  Sterimol/B4: 5.05367  Sterimol/L: 21.4042 
 
 Surface and Volume Properties
  Accessible surface: 651.071  Positive charged surface: 464.263  Negative charged surface: 181.89  Volume: 353.125
  Hydrophobic surface: 524.111  Hydrophilic surface: 126.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.