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CHEMDIV-ZINC04872920

MMsINC code: MMs00959002

Type: Neutral
Formula: C24H45N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)NCCCN1CCCCC1CC)C1CCC(CC1)C
InChI:   InChI=1/C24H45N3O2/c1-5-19(4)22(26-23(28)20-13-11-18(3)12-14-20)24(29)25-15-9-17-27-16-8-7-10-21(27)6-2/h18-22H,5-17H2,1-4H3,(H,25,29)(H,26,28)/t18-,19-,20+,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=63.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.643 g/mol  logS: -4.93418  SlogP: 4.1144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613073  Sterimol/B1: 3.14459  Sterimol/B2: 3.3089  Sterimol/B3: 4.3577
  Sterimol/B4: 10.1253  Sterimol/L: 19.1629 
 
 Surface and Volume Properties
  Accessible surface: 758.673  Positive charged surface: 586.202  Negative charged surface: 172.471  Volume: 445.75
  Hydrophobic surface: 636.295  Hydrophilic surface: 122.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00959003
CHEMDIV-ZINC04872920