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IBS-ZINC02406796

 MMsINC code: MMs01853851
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1N(CCCCCC)C(=O)N(c2nc3n(c12)CC(CN3c1cc(ccc1)C)C)C
InChI:   InChI=1/C23H31N5O2/c1-5-6-7-8-12-26-21(29)19-20(25(4)23(26)30)24-22-27(14-17(3)15-28(19)22)18-11-9-10-16(2)13-18/h9-11,13,17H,5-8,12,14-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -6.14228  SlogP: 4.83802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354959  Sterimol/B1: 2.11272  Sterimol/B2: 5.05853  Sterimol/B3: 5.84454
  Sterimol/B4: 6.26842  Sterimol/L: 20.8908 
 
 Surface and Volume Properties
  Accessible surface: 710.587  Positive charged surface: 520.212  Negative charged surface: 190.375  Volume: 410
  Hydrophobic surface: 581.89  Hydrophilic surface: 128.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.