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IBS-ZINC05246574

 MMsINC code: MMs01934179
Type: Neutral
Formula: C24H24N2O3
SMILES:   O=C1N(C(=O)C2C1C(N1C2CCC1)C(=O)c1ccccc1)c1ccc(cc1)CC
InChI:   InChI=1/C24H24N2O3/c1-2-15-10-12-17(13-11-15)26-23(28)19-18-9-6-14-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,10-13,18-21H,2,6,9,14H2,1H3/t18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.21759  SlogP: 3.08407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112319  Sterimol/B1: 3.93092  Sterimol/B2: 4.02993  Sterimol/B3: 6.03443
  Sterimol/B4: 6.64768  Sterimol/L: 15.9873 
 
 Surface and Volume Properties
  Accessible surface: 640.281  Positive charged surface: 401.086  Negative charged surface: 239.195  Volume: 378.625
  Hydrophobic surface: 548.753  Hydrophilic surface: 91.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.