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PUBCHEM-ZINC05850041

 MMsINC code: MMs03416225
Type: Neutral
Formula: C25H33N5O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCCN(CCCN)CC)C
InChI:   InChI=1/C25H33N5O/c1-4-30(13-5-10-26)14-6-11-27-25-22-16-21-20-15-18(31-3)7-8-23(20)29-24(21)17(2)19(22)9-12-28-25/h7-9,12,15-16,29H,4-6,10-11,13-14,26H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -4.77977  SlogP: 4.65902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437612  Sterimol/B1: 2.12731  Sterimol/B2: 6.00791  Sterimol/B3: 6.2619
  Sterimol/B4: 9.30028  Sterimol/L: 17.96 
 
 Surface and Volume Properties
  Accessible surface: 783.946  Positive charged surface: 579.529  Negative charged surface: 181.896  Volume: 432.125
  Hydrophobic surface: 638.367  Hydrophilic surface: 145.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03416226
PUBCHEM-ZINC05850041