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COMGENEX-ZINC00734203

 MMsINC code: MMs01125445
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N1CC(N(CC1)C(=O)CCC1CCCC1)C)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H34N4O2/c1-17-16-27(12-13-28(17)23(29)11-10-18-6-2-3-7-18)24(30)21(25)14-19-15-26-22-9-5-4-8-20(19)22/h4-5,8-9,15,17-18,21,26H,2-3,6-7,10-14,16,25H2,1H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -4.69357  SlogP: 3.06737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300055  Sterimol/B1: 2.45034  Sterimol/B2: 2.47927  Sterimol/B3: 4.18245
  Sterimol/B4: 9.48058  Sterimol/L: 20.5379 
 
 Surface and Volume Properties
  Accessible surface: 713.658  Positive charged surface: 509.803  Negative charged surface: 201.152  Volume: 417.375
  Hydrophobic surface: 567.711  Hydrophilic surface: 145.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01125446
COMGENEX-ZINC00734203