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PUBCHEM-ZINC05883258

 MMsINC code: MMs03427317
Type: Neutral
Formula: C18H31N5O2
SMILES:   O=C1N(C(CN(CCC)CCC)C)C(=O)N(c2ncn(c12)CC)CC
InChI:   InChI=1/C18H31N5O2/c1-6-10-20(11-7-2)12-14(5)23-17(24)15-16(19-13-21(15)8-3)22(9-4)18(23)25/h13-14H,6-12H2,1-5H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.92933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.479 g/mol  logS: -2.62581  SlogP: 3.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290223  Sterimol/B1: 3.14254  Sterimol/B2: 5.21832  Sterimol/B3: 6.42341
  Sterimol/B4: 7.73801  Sterimol/L: 14.1781 
 
 Surface and Volume Properties
  Accessible surface: 617.711  Positive charged surface: 473.331  Negative charged surface: 144.38  Volume: 361.375
  Hydrophobic surface: 470.324  Hydrophilic surface: 147.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03427318
PUBCHEM-ZINC05883258