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PUBCHEM-ZINC03871741

 MMsINC code: MMs03080671
Type: Ionized
Formula: C27H27N4O2+
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCC1[NH2+]CCCC1)cccc2)c1c2c([nH]c1
)cccc2
InChI:   InChI=1/C27H26N4O2/c32-26-24(20-15-29-22-10-3-1-8-18(20)22)25(27(33)30-26)21-16-31(23-11-4-2-9-19(21)23)14-12-17-7-5-6-13-28-17/h1-4,8-11,15-17,28-29H,5-7,12-14H2,(H,30,32,33)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.539 g/mol  logS: -5.53234  SlogP: 3.4622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107624  Sterimol/B1: 2.94072  Sterimol/B2: 3.06026  Sterimol/B3: 4.8266
  Sterimol/B4: 12.6595  Sterimol/L: 15.824 
 
 Surface and Volume Properties
  Accessible surface: 717.341  Positive charged surface: 468.148  Negative charged surface: 244.073  Volume: 431.125
  Hydrophobic surface: 531.205  Hydrophilic surface: 186.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03080670
PUBCHEM-ZINC03871741