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ENAMINE-ZINC02648633

MMsINC code: MMs01273831

Type: Ionized
Formula: C21H29N4O+
SMILES:   O=C(Nc1ccc(cc1)CCCC)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H28N4O/c1-2-3-6-18-8-10-19(11-9-18)23-21(26)17-24-13-15-25(16-14-24)20-7-4-5-12-22-20/h4-5,7-12H,2-3,6,13-17H2,1H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -4.40376  SlogP: 1.76777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288297  Sterimol/B1: 2.61682  Sterimol/B2: 3.18626  Sterimol/B3: 4.03109
  Sterimol/B4: 6.71948  Sterimol/L: 22.7211 
 
 Surface and Volume Properties
  Accessible surface: 692.777  Positive charged surface: 519.559  Negative charged surface: 173.218  Volume: 375.75
  Hydrophobic surface: 586.249  Hydrophilic surface: 106.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01273830
ENAMINE-ZINC02648633