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PUBCHEM-ZINC03739580

 MMsINC code: MMs03065864
Type: Ionized
Formula: C21H28N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C21H27N3/c1-15-7-12-20-19(14-15)18(6-4-5-13-22)21(23-20)16-8-10-17(11-9-16)24(2)3/h7-12,14,23H,4-6,13,22H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.476 g/mol  logS: -4.57683  SlogP: 3.77389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827742  Sterimol/B1: 3.47898  Sterimol/B2: 3.73947  Sterimol/B3: 4.96119
  Sterimol/B4: 7.77803  Sterimol/L: 17.262 
 
 Surface and Volume Properties
  Accessible surface: 647.921  Positive charged surface: 507.929  Negative charged surface: 135.492  Volume: 352.875
  Hydrophobic surface: 544.239  Hydrophilic surface: 103.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03065863
PUBCHEM-ZINC03739580