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NCID-ZINC00640198

 MMsINC code: MMs02217612
Type: Neutral
Formula: C20H26N10O4
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CN1CCN(CC1)Cn1c2c(nc1)N(C)C(=O)N(C)
C2=O)C
InChI:   InChI=1/C20H26N10O4/c1-23-15-13(17(31)25(3)19(23)33)29(9-21-15)11-27-5-7-28(8-6-27)12-30-10-22-16-14(30)18(32)26(4)20(34)24(16)2/h9-10H,5-8,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.72924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.494 g/mol  logS: -1.14174  SlogP: 0.1288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851086  Sterimol/B1: 2.18306  Sterimol/B2: 3.93826  Sterimol/B3: 4.84029
  Sterimol/B4: 7.45407  Sterimol/L: 18.7685 
 
 Surface and Volume Properties
  Accessible surface: 720.268  Positive charged surface: 613.842  Negative charged surface: 106.426  Volume: 417.125
  Hydrophobic surface: 531.912  Hydrophilic surface: 188.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.