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PUBCHEM-ZINC01295594

 MMsINC code: MMs02796198
Type: Ionized
Formula: C23H42NO+
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)C[NH2+]C(C)C
InChI:   InChI=1/C23H41NO/c1-16(2)24-15-23(25)14-11-20-18-9-8-17-7-5-6-12-21(17,3)19(18)10-13-22(20,23)4/h16-20,24-25H,5-15H2,1-4H3/p+1/t17-,18-,19-,20-,21-,22+,23-/m0/s1

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Potential Energy
Epot(MMFF94)=99.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.595 g/mol  logS: -7.02095  SlogP: 4.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178369  Sterimol/B1: 2.7529  Sterimol/B2: 3.23518  Sterimol/B3: 5.92333
  Sterimol/B4: 7.07606  Sterimol/L: 15.5115 
 
 Surface and Volume Properties
  Accessible surface: 600.598  Positive charged surface: 479.648  Negative charged surface: 120.951  Volume: 390.375
  Hydrophobic surface: 505.925  Hydrophilic surface: 94.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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:


MMs02796197
PUBCHEM-ZINC01295594