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ANALYTICONDISCOVERY-ZINC08298274

 MMsINC code: MMs00040261
Type: Ionized
Formula: C21H30N5O3+
SMILES:   O(C)c1ccccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)COC
InChI:   InChI=1/C21H29N5O3/c1-28-14-17-11-26(24-23-17)12-18-9-15-7-8-25(18)13-19(15)21(27)22-10-16-5-3-4-6-20(16)29-2/h3-6,11,15,18-19H,7-10,12-14H2,1-2H3,(H,22,27)/p+1/t15-,18+,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -1.90269  SlogP: 0.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133252  Sterimol/B1: 2.05833  Sterimol/B2: 3.3552  Sterimol/B3: 4.89552
  Sterimol/B4: 11.499  Sterimol/L: 15.5379 
 
 Surface and Volume Properties
  Accessible surface: 700.409  Positive charged surface: 556.302  Negative charged surface: 144.107  Volume: 395.25
  Hydrophobic surface: 591.067  Hydrophilic surface: 109.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00040260
ANALYTICONDISCOVERY-ZINC08298274