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CHEMDIV-ZINC06803034

 MMsINC code: MMs01030171
Type: Neutral
Formula: C21H28N4O2
SMILES:   O(C)c1cc(N2CCN(CC2)C(=O)Cn2nc3CCC(Cc3c2)C)ccc1
InChI:   InChI=1/C21H28N4O2/c1-16-6-7-20-17(12-16)14-25(22-20)15-21(26)24-10-8-23(9-11-24)18-4-3-5-19(13-18)27-2/h3-5,13-14,16H,6-12,15H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=151.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.30651  SlogP: 2.63164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364342  Sterimol/B1: 3.33186  Sterimol/B2: 3.49437  Sterimol/B3: 4.72228
  Sterimol/B4: 4.86207  Sterimol/L: 21.7807 
 
 Surface and Volume Properties
  Accessible surface: 664.855  Positive charged surface: 516.929  Negative charged surface: 147.925  Volume: 370.5
  Hydrophobic surface: 565.284  Hydrophilic surface: 99.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.