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CHEMDIV-ZINC06803122

 MMsINC code: MMs01030263
Type: Neutral
Formula: C21H23N5O3
SMILES:   o1cccc1CNC(=O)CCc1n2-c3c(cccc3)C(=O)N(c2nn1)CC(C)C
InChI:   InChI=1/C21H23N5O3/c1-14(2)13-25-20(28)16-7-3-4-8-17(16)26-18(23-24-21(25)26)9-10-19(27)22-12-15-6-5-11-29-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=66.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -4.69305  SlogP: 2.99187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915688  Sterimol/B1: 2.16867  Sterimol/B2: 3.77622  Sterimol/B3: 5.3031
  Sterimol/B4: 8.92448  Sterimol/L: 18.4259 
 
 Surface and Volume Properties
  Accessible surface: 671.456  Positive charged surface: 392.095  Negative charged surface: 279.361  Volume: 373.75
  Hydrophobic surface: 498.812  Hydrophilic surface: 172.644
 
 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.