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PUBCHEM-ZINC03622145

 MMsINC code: MMs03024551
Type: Ionized
Formula: C21H27N2O2+
SMILES:   O(C(=O)N(C)C)C1CCC[NH2+]C1C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c1-23(2)21(24)25-18-14-9-15-22-20(18)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,9,14-15H2,1-2H3/p+1/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -3.5007  SlogP: 2.6111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.488874  Sterimol/B1: 3.89101  Sterimol/B2: 5.03481  Sterimol/B3: 5.78508
  Sterimol/B4: 6.78938  Sterimol/L: 13.6663 
 
 Surface and Volume Properties
  Accessible surface: 612.576  Positive charged surface: 444.968  Negative charged surface: 167.608  Volume: 358.125
  Hydrophobic surface: 570.693  Hydrophilic surface: 41.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03024550
PUBCHEM-ZINC03622145