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MAYBRIDGE-ZINC01581128

 MMsINC code: MMs02157927
Type: Neutral
Formula: C21H25N5O4
SMILES:   Oc1c2c(-c3nn(c4c3c(C2=O)c(NCCCN)cc4)CCNCCO)c(O)cc1
InChI:   InChI=1/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23-24,27-29H,1,6-11,22H2

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Potential Energy
Epot(MMFF94)=112.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.462 g/mol  logS: -2.91419  SlogP: 1.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313938  Sterimol/B1: 2.6816  Sterimol/B2: 3.71446  Sterimol/B3: 4.2381
  Sterimol/B4: 9.80889  Sterimol/L: 18.643 
 
 Surface and Volume Properties
  Accessible surface: 708.38  Positive charged surface: 538.55  Negative charged surface: 164.295  Volume: 382.875
  Hydrophobic surface: 436.54  Hydrophilic surface: 271.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02157928
MAYBRIDGE-ZINC01581128