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ENAMINE-ZINC07026815

MMsINC code: MMs01721074

Type: Ionized
Formula: C₂₄H₂₂NO₂-

SMILES:

O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C/c1ccc(cc1)CC)C

InChI:

InChI=1/C24H23NO2/c1-3-16-8-10-17(11-9-16)14-18-12-15(2)13-20-22(24(26)27)19-6-4-5-7-21(19)25-23(18)20/h4-11,14-15H,3,12-13H2,1-2H3,(H,26,27)/p-1/b18-14+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6069 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.445 g/mol	logS: -6.69843	SlogP: 4.28354	Reactive groups: 0

Topological Properties
Globularity: 0.042534	Sterimol/B1: 3.53472	Sterimol/B2: 3.76441	Sterimol/B3: 4.5987
Sterimol/B4: 7.71352	Sterimol/L: 18.2119

Surface and Volume Properties
Accessible surface: 636.768	Positive charged surface: 375.673	Negative charged surface: 256.25	Volume: 362.75
Hydrophobic surface: 507.263	Hydrophilic surface: 129.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01721073
ENAMINE-ZINC07026815