MMsINC Database Search


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MMsINC code: MMs02177552

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

O=C1CC(N(C(=O)c2ccccc2)C(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21NO2/c26-21-16-22(18-10-4-1-5-11-18)25(24(27)20-14-8-3-9-15-20)23(17-21)19-12-6-2-7-13-19/h1-15,22-23H,16-17H2/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.479 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -5.20485	SlogP: 5.1653	Reactive groups: 0

Topological Properties
Globularity: 0.258309	Sterimol/B1: 2.8227	Sterimol/B2: 2.8403	Sterimol/B3: 6.08695
Sterimol/B4: 10.2224	Sterimol/L: 13.5425

Surface and Volume Properties
Accessible surface: 577.454	Positive charged surface: 313.615	Negative charged surface: 263.839	Volume: 350.375
Hydrophobic surface: 532.426	Hydrophilic surface: 45.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.