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NCID-ZINC01695109

 MMsINC code: MMs02326157
Type: Neutral
Formula: C12H25N3O2
SMILES:   O1C(CN(CC1C)CNC(=O)NCCCC)C
InChI:   InChI=1/C12H25N3O2/c1-4-5-6-13-12(16)14-9-15-7-10(2)17-11(3)8-15/h10-11H,4-9H2,1-3H3,(H2,13,14,16)/t10-,11+

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Potential Energy
Epot(MMFF94)=-6.63489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -1.19782  SlogP: 1.1524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425635  Sterimol/B1: 2.64452  Sterimol/B2: 3.82614  Sterimol/B3: 4.61657
  Sterimol/B4: 4.77422  Sterimol/L: 17.2662 
 
 Surface and Volume Properties
  Accessible surface: 535.045  Positive charged surface: 429.549  Negative charged surface: 105.496  Volume: 258.625
  Hydrophobic surface: 378.615  Hydrophilic surface: 156.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.