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PUBCHEM-ZINC03707609

 MMsINC code: MMs03052239
Type: Neutral
Formula: C25H30N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCNc23)C2CCN(CC2)CC)cc1
InChI:   InChI=1/C25H30N4O/c1-2-28-16-13-20(14-17-28)24-23-12-15-26-25(23)29(27-24)21-8-10-22(11-9-21)30-18-19-6-4-3-5-7-19/h3-11,20,26H,2,12-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -4.48865  SlogP: 4.88497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370599  Sterimol/B1: 2.25206  Sterimol/B2: 2.66388  Sterimol/B3: 4.62895
  Sterimol/B4: 10.2447  Sterimol/L: 21.9878 
 
 Surface and Volume Properties
  Accessible surface: 740.242  Positive charged surface: 527.078  Negative charged surface: 213.164  Volume: 413.375
  Hydrophobic surface: 667.727  Hydrophilic surface: 72.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03052240
PUBCHEM-ZINC03707609