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PUBCHEM-ZINC03622148

 MMsINC code: MMs03024555
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)=54.5207 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: 0.35791  Sterimol/B1: 4.05333  Sterimol/B2: 5.69253  Sterimol/B3: 5.79275
  Sterimol/B4: 6.70884  Sterimol/L: 14.6288 
 
 Surface and Volume Properties
  Accessible surface: 601.553  Positive charged surface: 434.471  Negative charged surface: 167.081  Volume: 358.875
  Hydrophobic surface: 556.996  Hydrophilic surface: 44.557
 
 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:


MMs03024554
PUBCHEM-ZINC03622148