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CHEMBRIDGE-ZINC01763656

 MMsINC code: MMs00695688
Type: Neutral
Formula: C25H30N4O
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCCNC1CCCCC1
InChI:   InChI=1/C25H30N4O/c1-30-21-14-12-19(13-15-21)24-18-29-23-11-6-5-10-22(23)27-25(29)28(24)17-7-16-26-20-8-3-2-4-9-20/h5-6,10-15,18,20,26H,2-4,7-9,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.97283  SlogP: 5.1329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612271  Sterimol/B1: 2.46873  Sterimol/B2: 2.70539  Sterimol/B3: 4.5329
  Sterimol/B4: 13.1212  Sterimol/L: 18.7146 
 
 Surface and Volume Properties
  Accessible surface: 730.605  Positive charged surface: 521.287  Negative charged surface: 209.318  Volume: 413.125
  Hydrophobic surface: 667.518  Hydrophilic surface: 63.087
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00695689
CHEMBRIDGE-ZINC01763656