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CHEMDIV-ZINC06737969

 MMsINC code: MMs01006242
Type: Neutral
Formula: C21H22N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CCN(CC1)C
InChI:   InChI=1/C21H22N4O2/c1-3-22-15-12-16(25-10-8-24(2)9-11-25)19-18-17(15)20(26)13-6-4-5-7-14(13)21(18)27-23-19/h4-7,12,22H,3,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.79821  SlogP: 3.2228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453775  Sterimol/B1: 2.16319  Sterimol/B2: 3.57118  Sterimol/B3: 3.61004
  Sterimol/B4: 10.1992  Sterimol/L: 17.4807 
 
 Surface and Volume Properties
  Accessible surface: 611.81  Positive charged surface: 443.499  Negative charged surface: 162.328  Volume: 346.625
  Hydrophobic surface: 501.392  Hydrophilic surface: 110.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01006243
CHEMDIV-ZINC06737969