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PUBCHEM-ZINC01358560

 MMsINC code: MMs02799350
Type: Neutral
Formula: C21H26N4O
SMILES:   O=C(NC1CCCc2c1cccc2)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C21H26N4O/c1-15-11-12-22-21(23-15)25-13-5-8-17(14-25)20(26)24-19-10-4-7-16-6-2-3-9-18(16)19/h2-3,6,9,11-12,17,19H,4-5,7-8,10,13-14H2,1H3,(H,24,26)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -4.28047  SlogP: 3.29069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122302  Sterimol/B1: 3.32443  Sterimol/B2: 3.58948  Sterimol/B3: 5.63968
  Sterimol/B4: 7.045  Sterimol/L: 16.4922 
 
 Surface and Volume Properties
  Accessible surface: 626.014  Positive charged surface: 461.631  Negative charged surface: 164.383  Volume: 351.625
  Hydrophobic surface: 572.15  Hydrophilic surface: 53.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.