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ANALYTICONDISCOVERY-ZINC08298781

 MMsINC code: MMs00040518
Type: Neutral
Formula: C21H27N5O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CCO
InChI:   InChI=1/C21H27N5O4/c27-6-4-16-10-26(24-23-16)11-17-8-15-3-5-25(17)12-18(15)21(28)22-9-14-1-2-19-20(7-14)30-13-29-19/h1-2,7,10,15,17-18,27H,3-6,8-9,11-13H2,(H,22,28)/t15-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=90.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -1.54809  SlogP: 1.10117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095264  Sterimol/B1: 3.80867  Sterimol/B2: 4.1251  Sterimol/B3: 4.58878
  Sterimol/B4: 10.203  Sterimol/L: 14.3737 
 
 Surface and Volume Properties
  Accessible surface: 680.978  Positive charged surface: 498.606  Negative charged surface: 182.372  Volume: 384.875
  Hydrophobic surface: 486.088  Hydrophilic surface: 194.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs00040519
ANALYTICONDISCOVERY-ZINC08298781