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PUBCHEM-ZINC02215891

 MMsINC code: MMs02884217
Type: Neutral
Formula: C21H29N5O2
SMILES:   O(C(=O)C1/C(/Nc2n(ncn2)C1c1ccc(N(CC)CC)cc1)=C\CC)CC
InChI:   InChI=1/C21H29N5O2/c1-5-9-17-18(20(27)28-8-4)19(26-21(24-17)22-14-23-26)15-10-12-16(13-11-15)25(6-2)7-3/h9-14,18-19H,5-8H2,1-4H3,(H,22,23,24)/b17-9+/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=105.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -4.35997  SlogP: 3.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127301  Sterimol/B1: 2.14965  Sterimol/B2: 3.99479  Sterimol/B3: 4.25187
  Sterimol/B4: 10.2058  Sterimol/L: 17.2304 
 
 Surface and Volume Properties
  Accessible surface: 663.504  Positive charged surface: 477.934  Negative charged surface: 185.57  Volume: 386.75
  Hydrophobic surface: 430.436  Hydrophilic surface: 233.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.