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PUBCHEM-ZINC05763263

 MMsINC code: MMs03376576
Type: Neutral
Formula: C17H35N5O5
SMILES:   O1C(OC2C(O)C(N(C(=O)CN)C)C(OC)CC2N)C(N)CCC1C(N)C
InChI:   InChI=1/C17H35N5O5/c1-8(19)11-5-4-9(20)17(26-11)27-16-10(21)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h8-12,14-17,24H,4-7,18-21H2,1-3H3/t8-,9-,10+,11+,12-,14-,15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=264.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.497 g/mol  logS: 0.24113  SlogP: -2.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263449  Sterimol/B1: 2.50867  Sterimol/B2: 4.59505  Sterimol/B3: 4.81453
  Sterimol/B4: 7.73484  Sterimol/L: 14.5623 
 
 Surface and Volume Properties
  Accessible surface: 560.954  Positive charged surface: 488.623  Negative charged surface: 72.331  Volume: 366
  Hydrophobic surface: 334.366  Hydrophilic surface: 226.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03376577
PUBCHEM-ZINC05763263