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PUBCHEM-ZINC01240710

 MMsINC code: MMs02791196
Type: Ionized
Formula: C23H35N3O+2
SMILES:   OC(C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C)C[NH+]1CCCCC1
InChI:   InChI=1/C23H33N3O/c1-17-8-9-21-20(14-17)19-6-5-7-22-23(19)26(21)13-12-25(22)16-18(27)15-24-10-3-2-4-11-24/h8-9,14,18,22,27H,2-7,10-13,15-16H2,1H3/p+2/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.553 g/mol  logS: -3.20405  SlogP: 1.01719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603064  Sterimol/B1: 3.32189  Sterimol/B2: 3.91259  Sterimol/B3: 5.22084
  Sterimol/B4: 6.41729  Sterimol/L: 19.8643 
 
 Surface and Volume Properties
  Accessible surface: 667.918  Positive charged surface: 532.023  Negative charged surface: 130.357  Volume: 397.875
  Hydrophobic surface: 611.806  Hydrophilic surface: 56.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02791195
PUBCHEM-ZINC01240710