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PUBCHEM-ZINC02022408

 MMsINC code: MMs02857059
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C(Nc1cc2c(nc1)cccc2)C(NC(=O)C(N)CCc1ccccc1)CCCN
InChI:   InChI=1/C24H29N5O2/c25-14-6-11-22(29-23(30)20(26)13-12-17-7-2-1-3-8-17)24(31)28-19-15-18-9-4-5-10-21(18)27-16-19/h1-5,7-10,15-16,20,22H,6,11-14,25-26H2,(H,28,31)(H,29,30)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -4.16548  SlogP: 2.35707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036349  Sterimol/B1: 2.47494  Sterimol/B2: 2.85181  Sterimol/B3: 3.94416
  Sterimol/B4: 13.3908  Sterimol/L: 18.0775 
 
 Surface and Volume Properties
  Accessible surface: 762.555  Positive charged surface: 502.239  Negative charged surface: 254.903  Volume: 416.125
  Hydrophobic surface: 565.712  Hydrophilic surface: 196.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02857060
PUBCHEM-ZINC02022408