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CHEMDIV-ZINC06797511

 MMsINC code: MMs01026007
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(CCC1)CCCNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O
InChI:   InChI=1/C21H25N5O3/c27-18(22-11-5-13-24-12-4-9-19(24)28)8-3-15-26-20-16(6-1-10-23-20)25-14-2-7-17(25)21(26)29/h1-2,6-7,10,14H,3-5,8-9,11-13,15H2,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -1.72765  SlogP: 1.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276328  Sterimol/B1: 2.42484  Sterimol/B2: 3.11262  Sterimol/B3: 3.97631
  Sterimol/B4: 8.35745  Sterimol/L: 21.4976 
 
 Surface and Volume Properties
  Accessible surface: 704.587  Positive charged surface: 482.789  Negative charged surface: 221.798  Volume: 380.75
  Hydrophobic surface: 545.542  Hydrophilic surface: 159.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.