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NCID-ZINC05124470

 MMsINC code: MMs02443625
Type: Neutral
Formula: C28H36N6O4
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCCN1CCCC1)C)C(C(=O)NCCN1CCCC1)=C(N)
C(=O)C=2C
InChI:   InChI=1/C28H36N6O4/c1-17-7-8-19(27(36)30-9-15-33-11-3-4-12-33)22-25(17)38-26-18(2)24(35)21(29)20(23(26)32-22)28(37)31-10-16-34-13-5-6-14-34/h7-8H,3-6,9-16,29H2,1-2H3,(H,30,36)(H,31,37)

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Potential Energy
Epot(MMFF94)=133.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.634 g/mol  logS: -5.08049  SlogP: 1.56702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0626334  Sterimol/B1: 2.53679  Sterimol/B2: 2.55316  Sterimol/B3: 5.24551
  Sterimol/B4: 13.0952  Sterimol/L: 19.0298 
 
 Surface and Volume Properties
  Accessible surface: 858.573  Positive charged surface: 655.168  Negative charged surface: 203.406  Volume: 503.875
  Hydrophobic surface: 698.584  Hydrophilic surface: 159.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02443626
NCID-ZINC05124470