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PUBCHEM-ZINC04913927

 MMsINC code: MMs03183120
Type: Neutral
Formula: C16H19N3
SMILES:   n1c2n(c3c(c2c(cc1C)C)cccc3)CCCN
InChI:   InChI=1/C16H19N3/c1-11-10-12(2)18-16-15(11)13-6-3-4-7-14(13)19(16)9-5-8-17/h3-4,6-7,10H,5,8-9,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.349 g/mol  logS: -4.54739  SlogP: 3.42154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657208  Sterimol/B1: 2.72872  Sterimol/B2: 3.50814  Sterimol/B3: 6.18957
  Sterimol/B4: 6.35056  Sterimol/L: 13.4304 
 
 Surface and Volume Properties
  Accessible surface: 510.286  Positive charged surface: 343.676  Negative charged surface: 154.688  Volume: 266.5
  Hydrophobic surface: 440.237  Hydrophilic surface: 70.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03183121
PUBCHEM-ZINC04913927