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CHEMDIV-ZINC04961918

 MMsINC code: MMs00974781
Type: Ionized
Formula: C24H29N4O3+
SMILES:   O1CCN(CC1)c1cc(NCC[NH+](CC)CC)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C24H28N4O3/c1-3-27(4-2)10-9-25-18-15-19(28-11-13-30-14-12-28)22-21-20(18)23(29)16-7-5-6-8-17(16)24(21)31-26-22/h5-8,15,25H,3-4,9-14H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.24367  SlogP: 2.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702084  Sterimol/B1: 2.48751  Sterimol/B2: 5.52962  Sterimol/B3: 6.68486
  Sterimol/B4: 8.69193  Sterimol/L: 16.5143 
 
 Surface and Volume Properties
  Accessible surface: 713.056  Positive charged surface: 523.319  Negative charged surface: 184.606  Volume: 414.25
  Hydrophobic surface: 569.512  Hydrophilic surface: 143.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00974780
CHEMDIV-ZINC04961918