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PUBCHEM-ZINC06024411

 MMsINC code: MMs03499330
Type: Neutral
Formula: C15H21N3
SMILES:   [nH]1ncc(CNCCC)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C15H21N3/c1-4-7-16-9-14-10-17-18-15(14)13-6-5-11(2)12(3)8-13/h5-6,8,10,16H,4,7,9H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.354 g/mol  logS: -3.43342  SlogP: 3.45954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155111  Sterimol/B1: 2.1417  Sterimol/B2: 3.57115  Sterimol/B3: 4.47445
  Sterimol/B4: 9.08405  Sterimol/L: 13.0695 
 
 Surface and Volume Properties
  Accessible surface: 515.144  Positive charged surface: 366.76  Negative charged surface: 148.385  Volume: 264.75
  Hydrophobic surface: 413.257  Hydrophilic surface: 101.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03499331
PUBCHEM-ZINC06024411