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NCID-ZINC05699190

 MMsINC code: MMs02486135
Type: Neutral
Formula: C19H30N2O
SMILES:   OC1C(CN(CC1CN1CCCCCC1)C)c1ccccc1
InChI:   InChI=1/C19H30N2O/c1-20-13-17(14-21-11-7-2-3-8-12-21)19(22)18(15-20)16-9-5-4-6-10-16/h4-6,9-10,17-19,22H,2-3,7-8,11-15H2,1H3/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.462 g/mol  logS: -2.0688  SlogP: 2.5687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110864  Sterimol/B1: 2.13752  Sterimol/B2: 3.22797  Sterimol/B3: 4.42429
  Sterimol/B4: 7.34523  Sterimol/L: 16.721 
 
 Surface and Volume Properties
  Accessible surface: 561.176  Positive charged surface: 442.854  Negative charged surface: 118.321  Volume: 325.625
  Hydrophobic surface: 536.606  Hydrophilic surface: 24.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02486136
NCID-ZINC05699190