MMsINC Database Search


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MMsINC code: MMs02308019

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(C(NC(C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO/c1-17(18-11-5-2-6-12-18)23-21(19-13-7-3-8-14-19)22(24)20-15-9-4-10-16-20/h2-17,21,23H,1H3/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.057 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -5.31974	SlogP: 5.1524	Reactive groups: 0

Topological Properties
Globularity: 0.147399	Sterimol/B1: 3.1792	Sterimol/B2: 4.43844	Sterimol/B3: 4.68144
Sterimol/B4: 6.61897	Sterimol/L: 15.6303

Surface and Volume Properties
Accessible surface: 585.3	Positive charged surface: 323.178	Negative charged surface: 262.122	Volume: 330.5
Hydrophobic surface: 535.652	Hydrophilic surface: 49.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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.