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CHEMBLOCK-ZINC02504209

 MMsINC code: MMs00532654
Type: Neutral
Formula: C24H31N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(CCCC)C1=O)CC(C)C)CC=C
InChI:   InChI=1/C24H31N3O3/c1-5-7-13-27-21(28)19-17(14-15(3)4)25-24(20(19)22(27)29)16-10-8-9-11-18(16)26(12-6-2)23(24)30/h6,8-11,15,17,19-20,25H,2,5,7,12-14H2,1,3-4H3/t17-,19-,20+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.7347  SlogP: 3.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131999  Sterimol/B1: 2.54815  Sterimol/B2: 5.63358  Sterimol/B3: 5.92506
  Sterimol/B4: 6.76096  Sterimol/L: 16.4235 
 
 Surface and Volume Properties
  Accessible surface: 641.637  Positive charged surface: 433.906  Negative charged surface: 207.731  Volume: 406
  Hydrophobic surface: 467.587  Hydrophilic surface: 174.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.