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NCID-ZINC05824346

 MMsINC code: MMs02503460
Type: Neutral
Formula: C25H29N5O3
SMILES:   O1c2c(cccc2)C(O)=C(C(C\C(=N/NC(N)=N)\CCN2CCCC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H29N5O3/c26-25(27)29-28-18(12-15-30-13-6-7-14-30)16-20(17-8-2-1-3-9-17)22-23(31)19-10-4-5-11-21(19)33-24(22)32/h1-5,8-11,20,31H,6-7,12-16H2,(H4,26,27,29)/b28-18-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.539 g/mol  logS: -5.23129  SlogP: 3.37357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863283  Sterimol/B1: 3.02312  Sterimol/B2: 3.98828  Sterimol/B3: 4.67297
  Sterimol/B4: 10.1975  Sterimol/L: 19.067 
 
 Surface and Volume Properties
  Accessible surface: 726.099  Positive charged surface: 506.167  Negative charged surface: 219.932  Volume: 431.75
  Hydrophobic surface: 522.349  Hydrophilic surface: 203.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02503461
NCID-ZINC05824346