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COMGENEX-ZINC06710198

MMsINC code: MMs01190838

Type: Ionized
Formula: C₂₅H₂₈NO₂-

SMILES:

O=C([O-])CC(C1CCCCC1)c1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C25H29NO2/c1-18-11-13-19(14-12-18)16-26-17-23(21-9-5-6-10-24(21)26)22(15-25(27)28)20-7-3-2-4-8-20/h5-6,9-14,17,20,22H,2-4,7-8,15-16H2,1H3,(H,27,28)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2434 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.504 g/mol	logS: -6.97313	SlogP: 5.06832	Reactive groups: 0

Topological Properties
Globularity: 0.15367	Sterimol/B1: 3.06039	Sterimol/B2: 4.34549	Sterimol/B3: 4.78065
Sterimol/B4: 8.28972	Sterimol/L: 15.2613

Surface and Volume Properties
Accessible surface: 659.706	Positive charged surface: 415.209	Negative charged surface: 243.374	Volume: 393
Hydrophobic surface: 566.972	Hydrophilic surface: 92.734

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:

MMs01190837
COMGENEX-ZINC06710198