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ANALYTICONDISCOVERY-ZINC05441146

 MMsINC code: MMs00038434
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)NC3CCCCC3)C2)=C(C=C1)\C=C\C
InChI:   InChI=1/C21H29N3O2/c1-2-6-16-9-10-19(25)24-13-15-11-17(20(16)24)14-23(12-15)21(26)22-18-7-4-3-5-8-18/h2,6,9-10,15,17-18H,3-5,7-8,11-14H2,1H3,(H,22,26)/b6-2+/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=56.5094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -3.74402  SlogP: 3.209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227436  Sterimol/B1: 2.47027  Sterimol/B2: 2.98755  Sterimol/B3: 6.66475
  Sterimol/B4: 9.81483  Sterimol/L: 13.8789 
 
 Surface and Volume Properties
  Accessible surface: 595.606  Positive charged surface: 434.206  Negative charged surface: 158.633  Volume: 358.625
  Hydrophobic surface: 525.132  Hydrophilic surface: 70.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.