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PUBCHEM-ZINC05844547

 MMsINC code: MMs03412785
Type: Ionized
Formula: C20H27N4O4+
SMILES:   O1CC[NH+](CC1)CC\N=C(\CC)/C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C20H26N4O4/c1-3-16(21-8-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)15-6-4-14(2)5-7-15/h4-7,17H,3,8-13H2,1-2H3,(H,22,25,27)/p+1/b21-16-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -3.27629  SlogP: -0.03988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805757  Sterimol/B1: 2.23489  Sterimol/B2: 2.56136  Sterimol/B3: 6.23554
  Sterimol/B4: 7.99235  Sterimol/L: 18.5597 
 
 Surface and Volume Properties
  Accessible surface: 669.286  Positive charged surface: 474.288  Negative charged surface: 194.997  Volume: 375.125
  Hydrophobic surface: 489.092  Hydrophilic surface: 180.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03412782
PUBCHEM-ZINC05844547