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PUBCHEM-ZINC01447751

 MMsINC code: MMs02806598
Type: Neutral
Formula: C26H27N5O2
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3N2CCC(CC2)C(=O)N)-c2ccccc2)cc1
InChI:   InChI=1/C26H27N5O2/c1-2-33-21-10-8-20(9-11-21)31-16-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)31)30-14-12-19(13-15-30)24(27)32/h3-11,16-17,19H,2,12-15H2,1H3,(H2,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.535 g/mol  logS: -7.16263  SlogP: 4.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459407  Sterimol/B1: 3.6992  Sterimol/B2: 3.72596  Sterimol/B3: 5.10435
  Sterimol/B4: 6.46087  Sterimol/L: 21.5749 
 
 Surface and Volume Properties
  Accessible surface: 716.491  Positive charged surface: 493.082  Negative charged surface: 220.144  Volume: 431.625
  Hydrophobic surface: 524.458  Hydrophilic surface: 192.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.