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MAYBRIDGE-ZINC00164111

 MMsINC code: MMs02144704
Type: Neutral
Formula: C17H21N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CNCc1ccccc1)C
InChI:   InChI=1/C17H21N5O3/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)10-13(23)9-18-8-12-6-4-3-5-7-12/h3-7,11,13,18,23H,8-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.387 g/mol  logS: -2.02063  SlogP: 1.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697701  Sterimol/B1: 2.54192  Sterimol/B2: 4.47875  Sterimol/B3: 5.27191
  Sterimol/B4: 5.76013  Sterimol/L: 17.816 
 
 Surface and Volume Properties
  Accessible surface: 608.291  Positive charged surface: 450.574  Negative charged surface: 157.716  Volume: 324.25
  Hydrophobic surface: 463.947  Hydrophilic surface: 144.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02144705
MAYBRIDGE-ZINC00164111