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CHEMDIV-ZINC06780269

 MMsINC code: MMs01021079
Type: Neutral
Formula: C25H38N2O3
SMILES:   O1C2(CCC(CC2)C(C)C)C(C(=O)Nc2ccc(N(CC)CC)cc2C)C(C)C1=O
InChI:   InChI=1/C25H38N2O3/c1-7-27(8-2)20-9-10-21(17(5)15-20)26-23(28)22-18(6)24(29)30-25(22)13-11-19(12-14-25)16(3)4/h9-10,15-16,18-19,22H,7-8,11-14H2,1-6H3,(H,26,28)/t18-,19-,22+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.59 g/mol  logS: -5.74325  SlogP: 5.17382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901366  Sterimol/B1: 4.03897  Sterimol/B2: 4.21011  Sterimol/B3: 4.42382
  Sterimol/B4: 8.20143  Sterimol/L: 15.2542 
 
 Surface and Volume Properties
  Accessible surface: 680.886  Positive charged surface: 467.798  Negative charged surface: 213.087  Volume: 431.375
  Hydrophobic surface: 492.995  Hydrophilic surface: 187.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.