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CHEMDIV-ZINC06782773

 MMsINC code: MMs01022631
Type: Neutral
Formula: C21H31N3O
SMILES:   O=C(NCC1N(CCC1)CC)CCCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C21H31N3O/c1-3-23-14-8-10-18(23)15-22-21(25)13-7-9-17-16-24(4-2)20-12-6-5-11-19(17)20/h5-6,11-12,16,18H,3-4,7-10,13-15H2,1-2H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -2.96477  SlogP: 3.85077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539443  Sterimol/B1: 2.32784  Sterimol/B2: 3.05808  Sterimol/B3: 4.68825
  Sterimol/B4: 7.29689  Sterimol/L: 19.2085 
 
 Surface and Volume Properties
  Accessible surface: 677.459  Positive charged surface: 495.049  Negative charged surface: 178.032  Volume: 367
  Hydrophobic surface: 575.626  Hydrophilic surface: 101.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01022632
CHEMDIV-ZINC06782773