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NCID-ZINC05486573

 MMsINC code: MMs02465470
Type: Neutral
Formula: C26H34Cl2N4O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccc(N)cc1)C(OCC)=
O
InChI:   InChI=1/C26H34Cl2N4O4/c1-3-36-26(35)24(17-20-6-10-22(11-7-20)32(14-12-27)15-13-28)31-25(34)23(30-18(2)33)16-19-4-8-21(29)9-5-19/h4-11,23-24H,3,12-17,29H2,1-2H3,(H,30,33)(H,31,34)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.488 g/mol  logS: -5.51601  SlogP: 2.89054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213837  Sterimol/B1: 2.491  Sterimol/B2: 4.06971  Sterimol/B3: 6.5433
  Sterimol/B4: 13.5305  Sterimol/L: 17.6002 
 
 Surface and Volume Properties
  Accessible surface: 862.385  Positive charged surface: 507.689  Negative charged surface: 354.696  Volume: 504.875
  Hydrophobic surface: 540.222  Hydrophilic surface: 322.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.