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PUBCHEM-ZINC02972483

 MMsINC code: MMs02970063
Type: Neutral
Formula: C22H30N4O2
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CNC(=O)C(C)C)c2cccnc2)cc1
InChI:   InChI=1/C22H30N4O2/c1-17(2)22(27)24-16-21(18-5-4-10-23-15-18)26-13-11-25(12-14-26)19-6-8-20(28-3)9-7-19/h4-10,15,17,21H,11-14,16H2,1-3H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -2.50263  SlogP: 2.8212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109889  Sterimol/B1: 2.52624  Sterimol/B2: 3.81651  Sterimol/B3: 4.44231
  Sterimol/B4: 12.0682  Sterimol/L: 17.3253 
 
 Surface and Volume Properties
  Accessible surface: 667.353  Positive charged surface: 498.548  Negative charged surface: 168.805  Volume: 388
  Hydrophobic surface: 560.84  Hydrophilic surface: 106.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02970064
PUBCHEM-ZINC02972483