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PUBCHEM-ZINC06579725

 MMsINC code: MMs03806702
Type: Neutral
Formula: C13H23N3O2
SMILES:   OC(CN(Cc1ccccc1)CC(O)CN)CN
InChI:   InChI=1/C13H23N3O2/c14-6-12(17)9-16(10-13(18)7-15)8-11-4-2-1-3-5-11/h1-5,12-13,17-18H,6-10,14-15H2/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.346 g/mol  logS: -0.23397  SlogP: -0.6058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161189  Sterimol/B1: 2.65604  Sterimol/B2: 2.93621  Sterimol/B3: 4.15121
  Sterimol/B4: 8.9394  Sterimol/L: 13.7111 
 
 Surface and Volume Properties
  Accessible surface: 506.045  Positive charged surface: 378.432  Negative charged surface: 127.613  Volume: 261.75
  Hydrophobic surface: 313.187  Hydrophilic surface: 192.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03806703
PUBCHEM-ZINC06579725