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ANALYTICONDISCOVERY-ZINC08300407

 MMsINC code: MMs00041674
Type: Neutral
Formula: C24H37N5O2
SMILES:   O=C1N2C(C3CC(CN(C3)C3CCN(CC3)C)C2)=C(NC(=O)NC2CCCCC2)C=C1
InChI:   InChI=1/C24H37N5O2/c1-27-11-9-20(10-12-27)28-14-17-13-18(16-28)23-21(7-8-22(30)29(23)15-17)26-24(31)25-19-5-3-2-4-6-19/h7-8,17-20H,2-6,9-16H2,1H3,(H2,25,26,31)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=66.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -3.11405  SlogP: 2.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104698  Sterimol/B1: 2.32833  Sterimol/B2: 4.96086  Sterimol/B3: 5.04506
  Sterimol/B4: 9.47717  Sterimol/L: 18.9037 
 
 Surface and Volume Properties
  Accessible surface: 702.643  Positive charged surface: 571.716  Negative charged surface: 130.927  Volume: 428
  Hydrophobic surface: 619.991  Hydrophilic surface: 82.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00041675
ANALYTICONDISCOVERY-ZINC08300407