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ANALYTICONDISCOVERY-ZINC05413414

 MMsINC code: MMs00036689
Type: Neutral
Formula: C25H42N6O5
SMILES:   O1CCN(CC1)C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CCNC
C1
InChI:   InChI=1/C25H42N6O5/c26-22(32)20(16-18-4-2-1-3-5-18)28-23(33)21-17-30(24(34)19-6-8-27-9-7-19)10-11-31(21)25(35)29-12-14-36-15-13-29/h18-21,27H,1-17H2,(H2,26,32)(H,28,33)/t20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=190.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.648 g/mol  logS: -3.42922  SlogP: -0.1085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101335  Sterimol/B1: 3.89246  Sterimol/B2: 3.9099  Sterimol/B3: 4.37152
  Sterimol/B4: 10.1118  Sterimol/L: 16.7335 
 
 Surface and Volume Properties
  Accessible surface: 775.375  Positive charged surface: 641.689  Negative charged surface: 133.686  Volume: 481
  Hydrophobic surface: 598.879  Hydrophilic surface: 176.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00036690
ANALYTICONDISCOVERY-ZINC05413414