MMsINC Database Search


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MMsINC code: MMs02094731

Type: Neutral
Formula: C₂₄H₂₁NO

SMILES:

O=C/1c2c(cccc2)C(\C\1=C/c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C24H21NO/c1-25(2)19-14-12-17(13-15-19)16-22-23(18-8-4-3-5-9-18)20-10-6-7-11-21(20)24(22)26/h3-16,23H,1-2H3/b22-16+/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.953 kcal/mol

Physical Properties
Molecular Weight: 339.438 g/mol	logS: -5.72684	SlogP: 5.1644	Reactive groups: 1

Topological Properties
Globularity: 0.167622	Sterimol/B1: 2.07062	Sterimol/B2: 4.68008	Sterimol/B3: 5.48481
Sterimol/B4: 6.58932	Sterimol/L: 16.5545

Surface and Volume Properties
Accessible surface: 578.24	Positive charged surface: 382.121	Negative charged surface: 196.118	Volume: 350.75
Hydrophobic surface: 538.859	Hydrophilic surface: 39.381

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

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Ions/Tautomers related molecules: no related molecules available.