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ENAMINE-ZINC06586639

MMsINC code: MMs01678614

Type: Ionized
Formula: C₂₆H₂₆NO₂-

SMILES:

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

InChI:

InChI=1/C26H27NO2/c1-16-13-18(15-17-9-11-19(12-10-17)26(2,3)4)24-21(14-16)23(25(28)29)20-7-5-6-8-22(20)27-24/h5-12,15-16H,13-14H2,1-4H3,(H,28,29)/p-1/b18-15+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.499 g/mol	logS: -7.72887	SlogP: 5.01867	Reactive groups: 0

Topological Properties
Globularity: 0.0470087	Sterimol/B1: 2.18493	Sterimol/B2: 3.49922	Sterimol/B3: 3.79252
Sterimol/B4: 9.97985	Sterimol/L: 18.3287

Surface and Volume Properties
Accessible surface: 678.856	Positive charged surface: 407.997	Negative charged surface: 265.988	Volume: 397
Hydrophobic surface: 523.093	Hydrophilic surface: 155.763

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01678613
ENAMINE-ZINC06586639