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COMGENEX-ZINC04378978

 MMsINC code: MMs01134712
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)CCN(C(=O)c1nccnc1)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H29N5O3/c1-18(19-5-3-2-4-6-19)25-21(28)7-10-27(12-11-26-13-15-30-16-14-26)22(29)20-17-23-8-9-24-20/h2-6,8-9,17-18H,7,10-16H2,1H3,(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -1.40063  SlogP: 1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587967  Sterimol/B1: 3.03328  Sterimol/B2: 3.48402  Sterimol/B3: 5.29514
  Sterimol/B4: 8.82252  Sterimol/L: 19.2309 
 
 Surface and Volume Properties
  Accessible surface: 709.339  Positive charged surface: 533.779  Negative charged surface: 175.561  Volume: 406
  Hydrophobic surface: 592.228  Hydrophilic surface: 117.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01134713
COMGENEX-ZINC04378978