MMsINC Database Search


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MMsINC code: MMs02548303

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNC(C)c1ccccc1

InChI:

InChI=1/C22H23NO/c1-18(21-10-6-3-7-11-21)23-16-19-12-14-22(15-13-19)24-17-20-8-4-2-5-9-20/h2-15,18,23H,16-17H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5257 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -5.03877	SlogP: 5.7447	Reactive groups: 0

Topological Properties
Globularity: 0.0443499	Sterimol/B1: 2.41874	Sterimol/B2: 2.43101	Sterimol/B3: 4.66015
Sterimol/B4: 6.95053	Sterimol/L: 19.7787

Surface and Volume Properties
Accessible surface: 650.322	Positive charged surface: 383.557	Negative charged surface: 266.765	Volume: 340.5
Hydrophobic surface: 606.991	Hydrophilic surface: 43.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02548304
OAKWOOD-ZINC04240739