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IFLAB-ZINC04163819

 MMsINC code: MMs02023563
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C(C(=O)NCCCN1CCCCC1C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C20H27N3O2/c1-14-8-5-6-12-23(14)13-7-11-21-20(25)19(24)18-15(2)22-17-10-4-3-9-16(17)18/h3-4,9-10,14,22H,5-8,11-13H2,1-2H3,(H,21,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.64667  SlogP: 3.03972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038413  Sterimol/B1: 2.17839  Sterimol/B2: 2.76038  Sterimol/B3: 4.32
  Sterimol/B4: 8.18756  Sterimol/L: 19.3252 
 
 Surface and Volume Properties
  Accessible surface: 649.269  Positive charged surface: 437.947  Negative charged surface: 207.302  Volume: 349.25
  Hydrophobic surface: 530.823  Hydrophilic surface: 118.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02023564
IFLAB-ZINC04163819