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NCID-ZINC05179273

 MMsINC code: MMs02445685
Type: Neutral
Formula: C28H34N4O6
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCCN1CCCC1)=O)C)C(C(OCCN1CCCC1)=O)=C(N)
C(=O)C=2C
InChI:   InChI=1/C28H34N4O6/c1-17-7-8-19(27(34)36-15-13-31-9-3-4-10-31)22-25(17)38-26-18(2)24(33)21(29)20(23(26)30-22)28(35)37-16-14-32-11-5-6-12-32/h7-8H,3-6,9-16,29H2,1-2H3

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Potential Energy
Epot(MMFF94)=144.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.602 g/mol  logS: -5.55169  SlogP: 2.42102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136896  Sterimol/B1: 2.11694  Sterimol/B2: 2.97606  Sterimol/B3: 6.54761
  Sterimol/B4: 12.6547  Sterimol/L: 17.7439 
 
 Surface and Volume Properties
  Accessible surface: 829.117  Positive charged surface: 635.87  Negative charged surface: 193.247  Volume: 498
  Hydrophobic surface: 696.976  Hydrophilic surface: 132.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02445686
NCID-ZINC05179273