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CHEMDIV-ZINC04584988

 MMsINC code: MMs00938545
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)CC(=O)NCCCN2CCCCC2CC)C(=C1)C
InChI:   InChI=1/C23H31N5O2/c1-3-18-9-6-7-13-26(18)14-8-12-24-22(30)16-27-20-11-5-4-10-19(20)23-25-21(29)15-17(2)28(23)27/h4-5,10-11,15,18H,3,6-9,12-14,16H2,1-2H3,(H,24,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -4.14126  SlogP: 2.685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500786  Sterimol/B1: 2.44877  Sterimol/B2: 3.53604  Sterimol/B3: 5.43945
  Sterimol/B4: 7.86545  Sterimol/L: 18.6754 
 
 Surface and Volume Properties
  Accessible surface: 708.997  Positive charged surface: 487.636  Negative charged surface: 221.362  Volume: 405
  Hydrophobic surface: 566.574  Hydrophilic surface: 142.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00938546
CHEMDIV-ZINC04584988