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PUBCHEM-ZINC06762633

 MMsINC code: MMs03856030
Type: Neutral
Formula: C24H32N4O
SMILES:   o1c(ccc1-c1ccc(cc1)C(NC(C)C)N)-c1ccc(cc1)C(NC(C)C)N
InChI:   InChI=1/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.547 g/mol  logS: -5.70791  SlogP: 4.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404565  Sterimol/B1: 2.16034  Sterimol/B2: 2.50052  Sterimol/B3: 6.07389
  Sterimol/B4: 7.44069  Sterimol/L: 22.5863 
 
 Surface and Volume Properties
  Accessible surface: 745.788  Positive charged surface: 492.826  Negative charged surface: 252.962  Volume: 417.375
  Hydrophobic surface: 540.302  Hydrophilic surface: 205.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03856031
PUBCHEM-ZINC06762633