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CHEMBLOCK-ZINC04581115

 MMsINC code: MMs00559479
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(C(C)C)C1=O)CC(C)C)C
InChI:   InChI=1/C21H27N3O3/c1-11(2)10-14-16-17(19(26)24(12(3)4)18(16)25)21(22-14)13-8-6-7-9-15(13)23(5)20(21)27/h6-9,11-12,14,16-17,22H,10H2,1-5H3/t14-,16+,17+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.84869  SlogP: 2.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250344  Sterimol/B1: 2.28455  Sterimol/B2: 2.70676  Sterimol/B3: 5.90972
  Sterimol/B4: 10.4038  Sterimol/L: 13.881 
 
 Surface and Volume Properties
  Accessible surface: 604.025  Positive charged surface: 395.625  Negative charged surface: 208.401  Volume: 360.625
  Hydrophobic surface: 438.114  Hydrophilic surface: 165.911
 
 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.