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ANALYTICONDISCOVERY-ZINC05397661

 MMsINC code: MMs00036067
Type: Neutral
Formula: C19H27N5O3
SMILES:   O=C1NCCCC1NC(=O)C1NCCN(C1)C(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H27N5O3/c1-23(2)14-7-5-13(6-8-14)19(27)24-11-10-20-16(12-24)18(26)22-15-4-3-9-21-17(15)25/h5-8,15-16,20H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,26)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -2.16573  SlogP: -0.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393341  Sterimol/B1: 3.15526  Sterimol/B2: 3.81555  Sterimol/B3: 4.11083
  Sterimol/B4: 4.59023  Sterimol/L: 20.3861 
 
 Surface and Volume Properties
  Accessible surface: 656.503  Positive charged surface: 511.283  Negative charged surface: 145.221  Volume: 357.375
  Hydrophobic surface: 501.278  Hydrophilic surface: 155.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.