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ENAMINE-ZINC04477061

 MMsINC code: MMs01540329
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C21H29N3O3/c1-13-8-10-16(11-9-13)21(4)19(26)24(20(27)23-21)12-18(25)22-17-7-5-6-14(2)15(17)3/h8-11,14-15,17H,5-7,12H2,1-4H3,(H,22,25)(H,23,27)/t14-,15-,17+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.96422  SlogP: 3.01442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612015  Sterimol/B1: 2.49639  Sterimol/B2: 3.86865  Sterimol/B3: 5.15831
  Sterimol/B4: 6.02368  Sterimol/L: 20.0065 
 
 Surface and Volume Properties
  Accessible surface: 651.137  Positive charged surface: 424.342  Negative charged surface: 226.795  Volume: 367.375
  Hydrophobic surface: 482.009  Hydrophilic surface: 169.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.