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COMGENEX-ZINC06710444

MMsINC code: MMs01190929

Type: Ionized
Formula: C₂₈H₂₈NO₂-

SMILES:

O=C([O-])CC(c1ccc(cc1)C(C)(C)C)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C28H29NO2/c1-28(2,3)22-15-13-21(14-16-22)24(17-27(30)31)25-19-29(18-20-9-5-4-6-10-20)26-12-8-7-11-23(25)26/h4-16,19,24H,17-18H2,1-3H3,(H,30,31)/p-1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1768 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.537 g/mol	logS: -7.17197	SlogP: 5.5254	Reactive groups: 0

Topological Properties
Globularity: 0.108176	Sterimol/B1: 3.99561	Sterimol/B2: 4.15926	Sterimol/B3: 4.68726
Sterimol/B4: 7.41252	Sterimol/L: 19.042

Surface and Volume Properties
Accessible surface: 703.965	Positive charged surface: 406.959	Negative charged surface: 293.715	Volume: 432.25
Hydrophobic surface: 572.03	Hydrophilic surface: 131.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01190928
COMGENEX-ZINC06710444