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ENAMINE-ZINC03610826

 MMsINC code: MMs01523943
Type: Neutral
Formula: C21H25N3O3
SMILES:   O=C1N(CC(=O)NC(CC)CC)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H25N3O3/c1-4-15(5-2)22-18(25)13-24-19(26)21(3,23-20(24)27)17-12-8-10-14-9-6-7-11-16(14)17/h6-12,15H,4-5,13H2,1-3H3,(H,22,25)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -5.23801  SlogP: 3.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770424  Sterimol/B1: 2.88952  Sterimol/B2: 3.14518  Sterimol/B3: 4.52988
  Sterimol/B4: 7.19614  Sterimol/L: 16.3197 
 
 Surface and Volume Properties
  Accessible surface: 622.394  Positive charged surface: 389.081  Negative charged surface: 224.494  Volume: 355.125
  Hydrophobic surface: 463.339  Hydrophilic surface: 159.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.