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PUBCHEM-ZINC06026641

MMsINC code: MMs03501547

Type: Neutral
Formula: C19H25N3O
SMILES:   O(CC)c1ccc(cc1)C(N1CCNCC1)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/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.27385  SlogP: 2.76477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122424  Sterimol/B1: 3.79965  Sterimol/B2: 3.81355  Sterimol/B3: 4.02998
  Sterimol/B4: 6.35415  Sterimol/L: 17.2955 
 
 Surface and Volume Properties
  Accessible surface: 584.621  Positive charged surface: 444.507  Negative charged surface: 140.114  Volume: 324.75
  Hydrophobic surface: 514.166  Hydrophilic surface: 70.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03501548
PUBCHEM-ZINC06026641