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PUBCHEM-ZINC01851418

 MMsINC code: MMs02825809
Type: Neutral
Formula: C15H23N3
SMILES:   N=1CC(N(CCCN(C)C)C=1C)c1ccccc1
InChI:   InChI=1/C15H23N3/c1-13-16-12-15(14-8-5-4-6-9-14)18(13)11-7-10-17(2)3/h4-6,8-9,15H,7,10-12H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.37 g/mol  logS: -1.77565  SlogP: 2.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152934  Sterimol/B1: 2.29351  Sterimol/B2: 2.89413  Sterimol/B3: 4.31282
  Sterimol/B4: 9.38507  Sterimol/L: 12.8052 
 
 Surface and Volume Properties
  Accessible surface: 486.227  Positive charged surface: 384.348  Negative charged surface: 101.879  Volume: 270.25
  Hydrophobic surface: 452.692  Hydrophilic surface: 33.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02825810
PUBCHEM-ZINC01851418