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COMGENEX-ZINC06838325

 MMsINC code: MMs01216377
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)C2CC2c2ccccc2)CC)C)c1C)C
InChI:   InChI=1/C24H30N2O4/c1-7-26(23(28)19-13-18(19)17-11-9-8-10-12-17)16(4)22(27)20-14(2)21(24(29)30-6)25(5)15(20)3/h8-12,16,18-19H,7,13H2,1-6H3/t16-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -3.56755  SlogP: 4.01114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452441  Sterimol/B1: 2.32959  Sterimol/B2: 3.57656  Sterimol/B3: 4.174
  Sterimol/B4: 7.7593  Sterimol/L: 21.6996 
 
 Surface and Volume Properties
  Accessible surface: 714.358  Positive charged surface: 467.234  Negative charged surface: 247.123  Volume: 415.625
  Hydrophobic surface: 583.337  Hydrophilic surface: 131.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.