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PUBCHEM-ZINC06026641

 MMsINC code: MMs03501548
Type: Ionized
Formula: C19H26N3O+
SMILES:   O(CC)c1ccc(cc1)C([NH+]1CCNCC1)Cc1ncccc1
InChI:   InChI=1/C19H25N3O/c1-2-23-18-8-6-16(7-9-18)19(22-13-11-20-12-14-22)15-17-5-3-4-10-21-17/h3-10,19-20H,2,11-15H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -2.24946  SlogP: 1.34767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919344  Sterimol/B1: 3.73203  Sterimol/B2: 3.88671  Sterimol/B3: 4.86767
  Sterimol/B4: 6.11688  Sterimol/L: 17.6984 
 
 Surface and Volume Properties
  Accessible surface: 591.155  Positive charged surface: 448.809  Negative charged surface: 142.346  Volume: 333.625
  Hydrophobic surface: 525.513  Hydrophilic surface: 65.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03501547
PUBCHEM-ZINC06026641