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PUBCHEM-ZINC03697748

 MMsINC code: MMs03047238
Type: Neutral
Formula: C27H34N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2N(CCCC2)CC)cc1
InChI:   InChI=1/C27H34N4O/c1-2-30-19-9-7-13-25(30)26-24-12-6-8-18-28-27(24)31(29-26)22-14-16-23(17-15-22)32-20-21-10-4-3-5-11-21/h3-5,10-11,14-17,25,28H,2,6-9,12-13,18-20H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.596 g/mol  logS: -5.15793  SlogP: 6.10827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075  Sterimol/B1: 2.33252  Sterimol/B2: 2.51803  Sterimol/B3: 7.18641
  Sterimol/B4: 9.6311  Sterimol/L: 20.5278 
 
 Surface and Volume Properties
  Accessible surface: 761.201  Positive charged surface: 528.338  Negative charged surface: 232.863  Volume: 443.625
  Hydrophobic surface: 704.377  Hydrophilic surface: 56.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03047239
PUBCHEM-ZINC03697748