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CHEMBRIDGE-ZINC02486586

 MMsINC code: MMs00710551
Type: Neutral
Formula: C14H21N3O3
SMILES:   OC(=O)C1CCCCC1C(=O)NCCCn1ccnc1
InChI:   InChI=1/C14H21N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h7,9-12H,1-6,8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=12.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -1.34907  SlogP: 1.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492027  Sterimol/B1: 2.25748  Sterimol/B2: 4.13697  Sterimol/B3: 4.21227
  Sterimol/B4: 5.74079  Sterimol/L: 16.2196 
 
 Surface and Volume Properties
  Accessible surface: 533.362  Positive charged surface: 409.283  Negative charged surface: 124.079  Volume: 273.25
  Hydrophobic surface: 387.954  Hydrophilic surface: 145.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00710552
CHEMBRIDGE-ZINC02486586