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COMGENEX-ZINC00740238

 MMsINC code: MMs01126322
Type: Neutral
Formula: C23H27N5O3
SMILES:   O(C)c1cc(NC(=O)N2CCN(CC2)C(C)C2=Nc3c(cccc3)C(=O)N2C)ccc1
InChI:   InChI=1/C23H27N5O3/c1-16(21-25-20-10-5-4-9-19(20)22(29)26(21)2)27-11-13-28(14-12-27)23(30)24-17-7-6-8-18(15-17)31-3/h4-10,15-16H,11-14H2,1-3H3,(H,24,30)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=112.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -4.24144  SlogP: 3.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697617  Sterimol/B1: 2.10015  Sterimol/B2: 3.76675  Sterimol/B3: 6.39732
  Sterimol/B4: 7.36149  Sterimol/L: 19.167 
 
 Surface and Volume Properties
  Accessible surface: 698.657  Positive charged surface: 494.394  Negative charged surface: 204.264  Volume: 403.75
  Hydrophobic surface: 595.859  Hydrophilic surface: 102.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01126323
COMGENEX-ZINC00740238