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ENAMINE-ZINC04829810

 MMsINC code: MMs01554785
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(n1c2c(nc1)N(C)C(=O)N(C)C2=O)C
InChI:   InChI=1/C18H19N5O5/c1-10(16(24)19-7-11-4-5-12-13(6-11)28-9-27-12)23-8-20-15-14(23)17(25)22(3)18(26)21(15)2/h4-6,8,10H,7,9H2,1-3H3,(H,19,24)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -2.91111  SlogP: 1.4929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474859  Sterimol/B1: 2.28948  Sterimol/B2: 3.31827  Sterimol/B3: 5.66422
  Sterimol/B4: 6.27179  Sterimol/L: 19.3065 
 
 Surface and Volume Properties
  Accessible surface: 634.005  Positive charged surface: 457.231  Negative charged surface: 176.774  Volume: 341.25
  Hydrophobic surface: 428.081  Hydrophilic surface: 205.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.