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NCID-ZINC01873631

 MMsINC code: MMs02377148
Type: Neutral
Formula: C17H25N3O
SMILES:   O(C)c1c2c(ccc1)c(ncc2)NCCCN(CC)CC
InChI:   InChI=1/C17H25N3O/c1-4-20(5-2)13-7-11-18-17-15-8-6-9-16(21-3)14(15)10-12-19-17/h6,8-10,12H,4-5,7,11,13H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.9168  SlogP: 3.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315753  Sterimol/B1: 2.32975  Sterimol/B2: 3.64469  Sterimol/B3: 4.87768
  Sterimol/B4: 6.07778  Sterimol/L: 18.1574 
 
 Surface and Volume Properties
  Accessible surface: 590.189  Positive charged surface: 453.82  Negative charged surface: 125.094  Volume: 307.75
  Hydrophobic surface: 514.04  Hydrophilic surface: 76.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02377149
NCID-ZINC01873631