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CHEMDIV-ZINC06794764

 MMsINC code: MMs01024892
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCCN(CC)CC)C(=C1)C
InChI:   InChI=1/C22H31N5O2/c1-5-18(22(29)23-13-10-14-25(6-2)7-3)27-19-12-9-8-11-17(19)21-24-20(28)15-16(4)26(21)27/h8-9,11-12,15,18H,5-7,10,13-14H2,1-4H3,(H,23,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -4.04153  SlogP: 2.5409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733427  Sterimol/B1: 2.55691  Sterimol/B2: 4.55902  Sterimol/B3: 6.7174
  Sterimol/B4: 7.17033  Sterimol/L: 18.1552 
 
 Surface and Volume Properties
  Accessible surface: 700.96  Positive charged surface: 468.484  Negative charged surface: 232.476  Volume: 403.125
  Hydrophobic surface: 528.647  Hydrophilic surface: 172.313
 
 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


MMs01024893
CHEMDIV-ZINC06794764