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PUBCHEM-ZINC02572832

 MMsINC code: MMs02903175
Type: Ionized
Formula: C27H28N5O2+
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCC[NH+]1CCNCC1)cccc2)c1c2c([nH]c1
)cccc2
InChI:   InChI=1/C27H27N5O2/c33-26-24(20-16-29-22-8-3-1-6-18(20)22)25(27(34)30-26)21-17-32(23-9-4-2-7-19(21)23)13-5-12-31-14-10-28-11-15-31/h1-4,6-9,16-17,28-29H,5,10-15H2,(H,30,33,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.554 g/mol  logS: -4.82492  SlogP: 1.8344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117275  Sterimol/B1: 2.95062  Sterimol/B2: 2.96588  Sterimol/B3: 5.3734
  Sterimol/B4: 12.4303  Sterimol/L: 16.8891 
 
 Surface and Volume Properties
  Accessible surface: 747.017  Positive charged surface: 512.906  Negative charged surface: 230.952  Volume: 447.125
  Hydrophobic surface: 531.474  Hydrophilic surface: 215.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Parent related molecule:


MMs02903174
PUBCHEM-ZINC02572832