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ENAMINE-ZINC03380766

 MMsINC code: MMs01406770
Type: Ionized
Formula: C23H30N3O2+
SMILES:   O(CC(O)C[NH2+]CCCn1nc(cc1C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H29N3O2/c1-18-15-19(2)26(25-18)14-6-13-24-16-22(27)17-28-23-11-9-21(10-12-23)20-7-4-3-5-8-20/h3-5,7-12,15,22,24,27H,6,13-14,16-17H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -4.35459  SlogP: 2.82674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202461  Sterimol/B1: 2.12811  Sterimol/B2: 2.96591  Sterimol/B3: 4.42908
  Sterimol/B4: 7.43086  Sterimol/L: 24.4812 
 
 Surface and Volume Properties
  Accessible surface: 757.808  Positive charged surface: 514.067  Negative charged surface: 240.032  Volume: 402.25
  Hydrophobic surface: 677.045  Hydrophilic surface: 80.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01406769
ENAMINE-ZINC03380766