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CHEMDIV-ZINC02926153

 MMsINC code: MMs00892434
Type: Ionized
Formula: C23H29N4O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc2ncn(c2cc1)-c1cc(OC)ccc1OC
InChI:   InChI=1/C23H28N4O4/c1-29-18-5-7-22(30-2)21(15-18)27-16-25-19-14-17(4-6-20(19)27)23(28)24-8-3-9-26-10-12-31-13-11-26/h4-7,14-16H,3,8-13H2,1-2H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.13609  SlogP: 1.0777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328107  Sterimol/B1: 2.99475  Sterimol/B2: 4.52524  Sterimol/B3: 4.7539
  Sterimol/B4: 5.20356  Sterimol/L: 23.2282 
 
 Surface and Volume Properties
  Accessible surface: 743.851  Positive charged surface: 589.067  Negative charged surface: 154.784  Volume: 416.75
  Hydrophobic surface: 622.039  Hydrophilic surface: 121.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00892433
CHEMDIV-ZINC02926153