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PUBCHEM-ZINC02010629

 MMsINC code: MMs02848799
Type: Neutral
Formula: C15H23N3O
SMILES:   O=C(NCCNC(C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C15H23N3O/c1-11(2)16-7-8-17-15(19)14-9-12-5-3-4-6-13(12)10-18-14/h3-6,11,14,16,18H,7-10H2,1-2H3,(H,17,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -1.90318  SlogP: 1.08147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395462  Sterimol/B1: 2.13266  Sterimol/B2: 3.83498  Sterimol/B3: 4.798
  Sterimol/B4: 4.87707  Sterimol/L: 17.8105 
 
 Surface and Volume Properties
  Accessible surface: 546.205  Positive charged surface: 388.334  Negative charged surface: 157.871  Volume: 277.125
  Hydrophobic surface: 415.086  Hydrophilic surface: 131.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02848800
PUBCHEM-ZINC02010629