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PUBCHEM-ZINC02972473

 MMsINC code: MMs02970052
Type: Neutral
Formula: C22H28N4O2
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CNC(=O)C2CC2)c2cccnc2)cc1
InChI:   InChI=1/C22H28N4O2/c1-28-20-8-6-19(7-9-20)25-11-13-26(14-12-25)21(18-3-2-10-23-15-18)16-24-22(27)17-4-5-17/h2-3,6-10,15,17,21H,4-5,11-14,16H2,1H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -2.40059  SlogP: 2.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389349  Sterimol/B1: 2.52452  Sterimol/B2: 4.44097  Sterimol/B3: 4.81779
  Sterimol/B4: 6.48278  Sterimol/L: 20.6202 
 
 Surface and Volume Properties
  Accessible surface: 680.812  Positive charged surface: 496.69  Negative charged surface: 184.122  Volume: 383.25
  Hydrophobic surface: 565.617  Hydrophilic surface: 115.195
 
 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


MMs02970053
PUBCHEM-ZINC02972473