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ANALYTICONDISCOVERY-ZINC08298248

 MMsINC code: MMs00040248
Type: Neutral
Formula: C21H29N5O3
SMILES:   O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CCO
InChI:   InChI=1/C21H29N5O3/c1-29-20-5-3-2-4-16(20)11-22-21(28)19-14-25-8-6-15(19)10-18(25)13-26-12-17(7-9-27)23-24-26/h2-5,12,15,18-19,27H,6-11,13-14H2,1H3,(H,22,28)/t15-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=91.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -1.64337  SlogP: 1.38107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656101  Sterimol/B1: 2.35699  Sterimol/B2: 4.47934  Sterimol/B3: 5.50916
  Sterimol/B4: 6.55057  Sterimol/L: 20.1239 
 
 Surface and Volume Properties
  Accessible surface: 702.329  Positive charged surface: 525.892  Negative charged surface: 176.437  Volume: 387.625
  Hydrophobic surface: 561.436  Hydrophilic surface: 140.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00040249
ANALYTICONDISCOVERY-ZINC08298248