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PUBCHEM-ZINC03739801

 MMsINC code: MMs03066028
Type: Ionized
Formula: C21H27N2O+
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2C)c1CCCC[NH3+]
InChI:   InChI=1/C21H26N2O/c1-3-24-17-12-10-16(11-13-17)21-19(8-4-5-14-22)18-9-6-7-15(2)20(18)23-21/h6-7,9-13,23H,3-5,8,14,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.46 g/mol  logS: -4.71356  SlogP: 4.10659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770242  Sterimol/B1: 3.28225  Sterimol/B2: 3.57069  Sterimol/B3: 3.8791
  Sterimol/B4: 9.71166  Sterimol/L: 17.0952 
 
 Surface and Volume Properties
  Accessible surface: 655.104  Positive charged surface: 476.295  Negative charged surface: 174.14  Volume: 349.25
  Hydrophobic surface: 529.443  Hydrophilic surface: 125.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03066027
PUBCHEM-ZINC03739801