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PUBCHEM-ZINC05849040

 MMsINC code: MMs03415628
Type: Ionized
Formula: C19H29N2O+
SMILES:   OC1C2[NH2+]CCC(C2CCC1)\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H28N2O/c1-21(2)16-10-7-14(8-11-16)6-9-15-12-13-20-19-17(15)4-3-5-18(19)22/h6-11,15,17-20,22H,3-5,12-13H2,1-2H3/p+1/b9-6+/t15-,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.454 g/mol  logS: -2.89615  SlogP: 1.8787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838056  Sterimol/B1: 3.48587  Sterimol/B2: 4.30964  Sterimol/B3: 4.39058
  Sterimol/B4: 4.93373  Sterimol/L: 16.8779 
 
 Surface and Volume Properties
  Accessible surface: 583.541  Positive charged surface: 486.097  Negative charged surface: 97.4435  Volume: 329.25
  Hydrophobic surface: 510.574  Hydrophilic surface: 72.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03415627
PUBCHEM-ZINC05849040