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PUBCHEM-ZINC02861730

 MMsINC code: MMs02944500
Type: Ionized
Formula: C29H34N4O3+2
SMILES:   O(C)c1ccc(OC)cc1N1C(=Nc2c(cccc2)C1=O)C[NH2+]C1CC[NH+](CC1)Cc
1ccccc1
InChI:   InChI=1/C29H32N4O3/c1-35-23-12-13-27(36-2)26(18-23)33-28(31-25-11-7-6-10-24(25)29(33)34)19-30-22-14-16-32(17-15-22)20-21-8-4-3-5-9-21/h3-13,18,22,30H,14-17,19-20H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.616 g/mol  logS: -5.94641  SlogP: 2.4715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112551  Sterimol/B1: 2.30539  Sterimol/B2: 3.42023  Sterimol/B3: 6.93379
  Sterimol/B4: 12.0334  Sterimol/L: 19.8273 
 
 Surface and Volume Properties
  Accessible surface: 832.95  Positive charged surface: 603.958  Negative charged surface: 228.992  Volume: 490.75
  Hydrophobic surface: 752.378  Hydrophilic surface: 80.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02944499
PUBCHEM-ZINC02861730