MMsINC Database Search


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MMsINC code: MMs02300927

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(CC(NCc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO/c24-22(20-14-8-3-9-15-20)16-21(19-12-6-2-7-13-19)23-17-18-10-4-1-5-11-18/h1-15,21,23H,16-17H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.427 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -4.87445	SlogP: 5.1524	Reactive groups: 0

Topological Properties
Globularity: 0.104755	Sterimol/B1: 2.78537	Sterimol/B2: 3.00782	Sterimol/B3: 4.44846
Sterimol/B4: 10.8255	Sterimol/L: 15.3941

Surface and Volume Properties
Accessible surface: 603.285	Positive charged surface: 344.926	Negative charged surface: 258.359	Volume: 331.75
Hydrophobic surface: 574.241	Hydrophilic surface: 29.044

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

MMs02300928
NCID-ZINC01664746