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ANALYTICONDISCOVERY-ZINC08298605

 MMsINC code: MMs00040438
Type: Neutral
Formula: C22H31N5O3
SMILES:   o1cccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)C1(O)CCCCC1
InChI:   InChI=1/C22H31N5O3/c28-21(23-12-18-5-4-10-30-18)19-14-26-9-6-16(19)11-17(26)13-27-15-20(24-25-27)22(29)7-2-1-3-8-22/h4-5,10,15-17,19,29H,1-3,6-9,11-14H2,(H,23,28)/t16-,17+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=80.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -2.75423  SlogP: 2.8939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858551  Sterimol/B1: 2.31273  Sterimol/B2: 3.24146  Sterimol/B3: 4.76232
  Sterimol/B4: 11.6321  Sterimol/L: 15.7498 
 
 Surface and Volume Properties
  Accessible surface: 687.035  Positive charged surface: 477.889  Negative charged surface: 209.146  Volume: 398.625
  Hydrophobic surface: 568.918  Hydrophilic surface: 118.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs00040439
ANALYTICONDISCOVERY-ZINC08298605