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CHEMDIV-ZINC04099445

 MMsINC code: MMs00925798
Type: Neutral
Formula: C20H35N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CC(CC(C1)C)C)C1CCCC1
InChI:   InChI=1/C20H35N3O2/c1-15-12-16(2)14-22(13-15)11-5-10-21-20(25)18-8-9-19(24)23(18)17-6-3-4-7-17/h15-18H,3-14H2,1-2H3,(H,21,25)/t15-,16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=64.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -2.27549  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042041  Sterimol/B1: 2.6209  Sterimol/B2: 2.89999  Sterimol/B3: 4.2272
  Sterimol/B4: 6.61901  Sterimol/L: 18.9739 
 
 Surface and Volume Properties
  Accessible surface: 657.503  Positive charged surface: 531.214  Negative charged surface: 126.288  Volume: 371.75
  Hydrophobic surface: 571.323  Hydrophilic surface: 86.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00925799
CHEMDIV-ZINC04099445