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COMGENEX-ZINC04187421

 MMsINC code: MMs01130304
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(NCCCN(C)C)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C25H34N4O2/c1-28(2)16-8-15-26-25(31)22-19-21(12-13-23(22)29-17-6-7-18-29)27-24(30)14-11-20-9-4-3-5-10-20/h3-5,9-10,12-13,19H,6-8,11,14-18H2,1-2H3,(H,26,31)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -4.02384  SlogP: 3.53957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403018  Sterimol/B1: 2.20956  Sterimol/B2: 2.59391  Sterimol/B3: 4.71556
  Sterimol/B4: 13.0241  Sterimol/L: 20.4094 
 
 Surface and Volume Properties
  Accessible surface: 796.757  Positive charged surface: 611.382  Negative charged surface: 185.375  Volume: 437.875
  Hydrophobic surface: 702.79  Hydrophilic surface: 93.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01130305
COMGENEX-ZINC04187421