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PUBCHEM-ZINC03680126

 MMsINC code: MMs03040762
Type: Ionized
Formula: C16H27N2O+
SMILES:   OC(CN1CC[NH2+]CC1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C16H26N2O/c1-3-13(2)14-4-6-15(7-5-14)16(19)12-18-10-8-17-9-11-18/h4-7,13,16-17,19H,3,8-12H2,1-2H3/p+1/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.405 g/mol  logS: -2.96476  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057249  Sterimol/B1: 2.56413  Sterimol/B2: 2.8784  Sterimol/B3: 4.40477
  Sterimol/B4: 5.14402  Sterimol/L: 17.1358 
 
 Surface and Volume Properties
  Accessible surface: 547.441  Positive charged surface: 440.517  Negative charged surface: 106.924  Volume: 294.25
  Hydrophobic surface: 420.996  Hydrophilic surface: 126.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03040761
PUBCHEM-ZINC03680126