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NCID-ZINC04416939

 MMsINC code: MMs02386618
Type: Neutral
Formula: C23H31N3O
SMILES:   O(C)c1cc2c(nc3c(cccc3)c2NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C23H31N3O/c1-5-26(6-2)15-9-10-17(3)24-23-19-11-7-8-12-21(19)25-22-14-13-18(27-4)16-20(22)23/h7-8,11-14,16-17H,5-6,9-10,15H2,1-4H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -4.95  SlogP: 5.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11203  Sterimol/B1: 3.77927  Sterimol/B2: 4.40696  Sterimol/B3: 6.2114
  Sterimol/B4: 7.57875  Sterimol/L: 17.6189 
 
 Surface and Volume Properties
  Accessible surface: 662.692  Positive charged surface: 472.841  Negative charged surface: 184.597  Volume: 390
  Hydrophobic surface: 554.381  Hydrophilic surface: 108.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02386619
NCID-ZINC04416939