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NCID-ZINC04744454

 MMsINC code: MMs02399986
Type: Neutral
Formula: C18H32N4O
SMILES:   OC(CN1CC(N(CC1C)c1ncccc1)C)CN(CC)CC
InChI:   InChI=1/C18H32N4O/c1-5-20(6-2)13-17(23)14-21-11-16(4)22(12-15(21)3)18-9-7-8-10-19-18/h7-10,15-17,23H,5-6,11-14H2,1-4H3/t15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.481 g/mol  logS: -1.41633  SlogP: 1.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873611  Sterimol/B1: 2.55858  Sterimol/B2: 2.81898  Sterimol/B3: 5.72531
  Sterimol/B4: 6.64043  Sterimol/L: 17.5937 
 
 Surface and Volume Properties
  Accessible surface: 608.495  Positive charged surface: 463.385  Negative charged surface: 145.11  Volume: 346
  Hydrophobic surface: 489.028  Hydrophilic surface: 119.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02399987
NCID-ZINC04744454