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NCID-ZINC05114696

 MMsINC code: MMs02442580
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCNCCC)ccc2NCCNCCC
InChI:   InChI=1/C24H32N4O2/c1-3-11-25-13-15-27-19-9-10-20(28-16-14-26-12-4-2)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,25-28H,3-4,11-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.06976  SlogP: 3.285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127334  Sterimol/B1: 2.44323  Sterimol/B2: 2.50019  Sterimol/B3: 2.90903
  Sterimol/B4: 11.5709  Sterimol/L: 22.8246 
 
 Surface and Volume Properties
  Accessible surface: 778.745  Positive charged surface: 567.023  Negative charged surface: 211.722  Volume: 420.75
  Hydrophobic surface: 620.121  Hydrophilic surface: 158.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02442581
NCID-ZINC05114696