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NCID-ZINC01617937

 MMsINC code: MMs02266904
Type: Neutral
Formula: C19H23N5O5
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(OCc1ccccc1)=O)CCN1CCNCC1
InChI:   InChI=1/C19H23N5O5/c25-16-15(17(26)22-19(28)29-13-14-4-2-1-3-5-14)12-24(18(27)21-16)11-10-23-8-6-20-7-9-23/h1-5,12,20H,6-11,13H2,(H,21,25,27)(H,22,26,28)

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Potential Energy
Epot(MMFF94)=38.7428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.423 g/mol  logS: -2.53492  SlogP: 0.0467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294374  Sterimol/B1: 3.18169  Sterimol/B2: 4.28821  Sterimol/B3: 4.38296
  Sterimol/B4: 4.59993  Sterimol/L: 22.5458 
 
 Surface and Volume Properties
  Accessible surface: 690.376  Positive charged surface: 476.345  Negative charged surface: 214.032  Volume: 365
  Hydrophobic surface: 459.633  Hydrophilic surface: 230.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02266905
NCID-ZINC01617937