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CHEMDIV-ZINC02947706

 MMsINC code: MMs00896491
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)CC(=O)NCCCN2CC(CC(C2)C)C)C(=C1)C
InChI:   InChI=1/C23H31N5O2/c1-16-11-17(2)14-26(13-16)10-6-9-24-22(30)15-27-20-8-5-4-7-19(20)23-25-21(29)12-18(3)28(23)27/h4-5,7-8,12,16-17H,6,9-11,13-15H2,1-3H3,(H,24,30)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -4.01582  SlogP: 2.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503197  Sterimol/B1: 2.83021  Sterimol/B2: 3.90841  Sterimol/B3: 4.15613
  Sterimol/B4: 8.90602  Sterimol/L: 19.7312 
 
 Surface and Volume Properties
  Accessible surface: 710.912  Positive charged surface: 484.723  Negative charged surface: 226.189  Volume: 408.875
  Hydrophobic surface: 550.194  Hydrophilic surface: 160.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00896492
CHEMDIV-ZINC02947706