MMsINC Database Search


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MMsINC code: MMs02324323

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

O=C(N)C1c2c(cccc2)C(=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17NO/c23-22(24)21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14,21H,(H2,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1019 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -5.75623	SlogP: 4.04549	Reactive groups: 0

Topological Properties
Globularity: 0.16565	Sterimol/B1: 2.23679	Sterimol/B2: 3.66034	Sterimol/B3: 3.71144
Sterimol/B4: 8.98967	Sterimol/L: 13.2498

Surface and Volume Properties
Accessible surface: 554.913	Positive charged surface: 324.718	Negative charged surface: 230.195	Volume: 318
Hydrophobic surface: 467.087	Hydrophilic surface: 87.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.