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PUBCHEM-ZINC06417946

 MMsINC code: MMs03719132
Type: Ionized
Formula: C24H31N3O+2
SMILES:   O(CC[NH+](CC)CC)c1cc2c(cc1)C([NH2+]CC2)c1cc2c(cc1)cncc2
InChI:   InChI=1/C24H29N3O/c1-3-27(4-2)13-14-28-22-7-8-23-19(16-22)10-12-26-24(23)20-5-6-21-17-25-11-9-18(21)15-20/h5-9,11,15-17,24,26H,3-4,10,12-14H2,1-2H3/p+2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -4.2508  SlogP: 1.84267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537395  Sterimol/B1: 2.60169  Sterimol/B2: 2.70984  Sterimol/B3: 5.30232
  Sterimol/B4: 8.30167  Sterimol/L: 19.5407 
 
 Surface and Volume Properties
  Accessible surface: 704.189  Positive charged surface: 537.204  Negative charged surface: 155.502  Volume: 402.5
  Hydrophobic surface: 590.173  Hydrophilic surface: 114.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs03719131
PUBCHEM-ZINC06417946