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CHEMDIV-ZINC03895650

 MMsINC code: MMs00917517
Type: Neutral
Formula: C21H39N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCN1CCC(CC1)C)C1CCC(CC1)C
InChI:   InChI=1/C21H39N3O2/c1-15(2)19(23-20(25)18-7-5-16(3)6-8-18)21(26)22-11-14-24-12-9-17(4)10-13-24/h15-19H,5-14H2,1-4H3,(H,22,26)(H,23,25)/t16-,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=64.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.562 g/mol  logS: -4.20343  SlogP: 2.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578315  Sterimol/B1: 2.40538  Sterimol/B2: 2.8734  Sterimol/B3: 4.90674
  Sterimol/B4: 9.17951  Sterimol/L: 19.4145 
 
 Surface and Volume Properties
  Accessible surface: 687.06  Positive charged surface: 545.771  Negative charged surface: 141.289  Volume: 394
  Hydrophobic surface: 565.278  Hydrophilic surface: 121.782
 
 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


MMs00917518
CHEMDIV-ZINC03895650