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NCID-ZINC04098772

 MMsINC code: MMs02382749
Type: Neutral
Formula: C21H39N3O3
SMILES:   O=C1NCCCCNCCCN2C(C1)CC=CC2C(O)C(O)CCCCC
InChI:   InChI=1/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=192.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.561 g/mol  logS: -2.27015  SlogP: 1.5674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610682  Sterimol/B1: 3.5087  Sterimol/B2: 3.53662  Sterimol/B3: 4.11426
  Sterimol/B4: 7.17244  Sterimol/L: 19.4409 
 
 Surface and Volume Properties
  Accessible surface: 647.625  Positive charged surface: 517.743  Negative charged surface: 129.882  Volume: 394.375
  Hydrophobic surface: 485.927  Hydrophilic surface: 161.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02382750
NCID-ZINC04098772