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NCID-ZINC04098779

 MMsINC code: MMs02382754
Type: Tautomer
Formula: C17H21N3
SMILES:   [nH]1c2C3N(C4N(CC3)CCC4)CCc2c2c1cccc2
InChI:   InChI=1/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -2.56463  SlogP: 2.98817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456886  Sterimol/B1: 2.70133  Sterimol/B2: 3.39477  Sterimol/B3: 3.68737
  Sterimol/B4: 5.20502  Sterimol/L: 15.1027 
 
 Surface and Volume Properties
  Accessible surface: 490.279  Positive charged surface: 366.244  Negative charged surface: 118.191  Volume: 271.875
  Hydrophobic surface: 466.216  Hydrophilic surface: 24.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02382753
NCID-ZINC04098779