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CHEMSTAR-ZINC04064050

 MMsINC code: MMs01092645
Type: Ionized
Formula: C27H28N5O3+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)Cc1ccc(cc1)C(=O)N\N=C/1\c2c(NC\1=O
)cccc2
InChI:   InChI=1/C27H27N5O3/c1-35-24-9-5-4-8-23(24)32-16-14-31(15-17-32)18-19-10-12-20(13-11-19)26(33)30-29-25-21-6-2-3-7-22(21)28-27(25)34/h2-13H,14-18H2,1H3,(H,30,33)(H,28,29,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.553 g/mol  logS: -5.95591  SlogP: 1.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461508  Sterimol/B1: 2.80538  Sterimol/B2: 3.6563  Sterimol/B3: 5.16784
  Sterimol/B4: 6.73808  Sterimol/L: 23.376 
 
 Surface and Volume Properties
  Accessible surface: 794.17  Positive charged surface: 539.349  Negative charged surface: 254.821  Volume: 459
  Hydrophobic surface: 628.204  Hydrophilic surface: 165.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Parent related molecule:


MMs01092644
CHEMSTAR-ZINC04064050