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MAYBRIDGE-ZINC00164096

 MMsINC code: MMs02144697
Type: Neutral
Formula: C16H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN(CCC)CCC)C
InChI:   InChI=1/C16H27N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h11-12,22H,5-10H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.49382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.424 g/mol  logS: -1.44164  SlogP: 1.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939824  Sterimol/B1: 2.10226  Sterimol/B2: 2.39605  Sterimol/B3: 5.68367
  Sterimol/B4: 8.74736  Sterimol/L: 15.6121 
 
 Surface and Volume Properties
  Accessible surface: 616.998  Positive charged surface: 499.167  Negative charged surface: 117.831  Volume: 333.25
  Hydrophobic surface: 468.729  Hydrophilic surface: 148.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02144698
MAYBRIDGE-ZINC00164096