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CHEMDIV-ZINC02965199

 MMsINC code: MMs00899268
Type: Ionized
Formula: C20H27N4O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)CN1N=C(C=CC1=O)c1ccc(cc1)C
InChI:   InChI=1/C20H26N4O3/c1-16-3-5-17(6-4-16)18-7-8-20(26)24(22-18)15-19(25)21-9-2-10-23-11-13-27-14-12-23/h3-8H,2,9-15H2,1H3,(H,21,25)/p+1

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Potential Energy
Epot(MMFF94)=94.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.63096  SlogP: -0.48108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272855  Sterimol/B1: 2.57269  Sterimol/B2: 3.27885  Sterimol/B3: 3.6835
  Sterimol/B4: 7.0489  Sterimol/L: 21.8281 
 
 Surface and Volume Properties
  Accessible surface: 688.626  Positive charged surface: 498.742  Negative charged surface: 189.884  Volume: 371.75
  Hydrophobic surface: 562.433  Hydrophilic surface: 126.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00899267
CHEMDIV-ZINC02965199