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PUBCHEM-ZINC06025982

 MMsINC code: MMs03500907
Type: Neutral
Formula: C19H25N3
SMILES:   n1cc(ccc1)C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H25N3/c1-15(2)16-5-7-17(8-6-16)19(18-4-3-9-21-14-18)22-12-10-20-11-13-22/h3-9,14-15,19-20H,10-13H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -3.18623  SlogP: 3.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135568  Sterimol/B1: 3.43175  Sterimol/B2: 4.17364  Sterimol/B3: 4.39477
  Sterimol/B4: 7.78253  Sterimol/L: 14.0956 
 
 Surface and Volume Properties
  Accessible surface: 562.519  Positive charged surface: 430.41  Negative charged surface: 132.11  Volume: 316.5
  Hydrophobic surface: 472.929  Hydrophilic surface: 89.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03500908
PUBCHEM-ZINC06025982