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IBS-ZINC02292036

 MMsINC code: MMs01825289
Type: Neutral
Formula: C19H37N3
SMILES:   N1CCN(CC1)CCNC(CC\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C19H37N3/c1-17(2)7-5-8-18(3)9-6-10-19(4)21-13-16-22-14-11-20-12-15-22/h7,9,19-21H,5-6,8,10-16H2,1-4H3/b18-9-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.526 g/mol  logS: -3.21984  SlogP: 3.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891024  Sterimol/B1: 2.2703  Sterimol/B2: 2.40607  Sterimol/B3: 6.03228
  Sterimol/B4: 9.60536  Sterimol/L: 16.6189 
 
 Surface and Volume Properties
  Accessible surface: 678.745  Positive charged surface: 545.424  Negative charged surface: 133.322  Volume: 362.125
  Hydrophobic surface: 587.447  Hydrophilic surface: 91.298
 
 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


MMs01825290
IBS-ZINC02292036


MMs01825291
IBS-ZINC02292036