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CHEMDIV-ZINC06750760

 MMsINC code: MMs01013567
Type: Neutral
Formula: C19H27N3O
SMILES:   O=C(NCCN1CCCC1)CCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C19H27N3O/c1-2-22-15-16(17-7-3-4-8-18(17)22)9-10-19(23)20-11-14-21-12-5-6-13-21/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -2.43579  SlogP: 3.07217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301438  Sterimol/B1: 2.12881  Sterimol/B2: 3.45778  Sterimol/B3: 3.55112
  Sterimol/B4: 7.85188  Sterimol/L: 19.2798 
 
 Surface and Volume Properties
  Accessible surface: 632.166  Positive charged surface: 468.582  Negative charged surface: 159.06  Volume: 336.25
  Hydrophobic surface: 546.65  Hydrophilic surface: 85.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01013568
CHEMDIV-ZINC06750760