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NCID-ZINC01745982

 MMsINC code: MMs02360710
Type: Neutral
Formula: C18H24N4O3
SMILES:   O=C1NC(=NC(C)=C1CCCNC(=O)c1cc(ccc1)COCC)N
InChI:   InChI=1/C18H24N4O3/c1-3-25-11-13-6-4-7-14(10-13)16(23)20-9-5-8-15-12(2)21-18(19)22-17(15)24/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,20,23)(H3,19,21,22,24)

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Potential Energy
Epot(MMFF94)=14.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -3.39713  SlogP: 1.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511835  Sterimol/B1: 2.64213  Sterimol/B2: 3.13302  Sterimol/B3: 5.54724
  Sterimol/B4: 6.06074  Sterimol/L: 21.4536 
 
 Surface and Volume Properties
  Accessible surface: 660.367  Positive charged surface: 455.182  Negative charged surface: 205.184  Volume: 338.875
  Hydrophobic surface: 426.718  Hydrophilic surface: 233.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.