MMsINC Database Search


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MMsINC code: MMs00663513

Type: Neutral
Formula: C₂₂H₂₇NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H27NO/c1-17(2)20-8-10-21(11-9-20)22(24)23-14-12-19(13-15-23)16-18-6-4-3-5-7-18/h3-11,17,19H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9371 kcal/mol

Physical Properties
Molecular Weight: 321.464 g/mol	logS: -5.70091	SlogP: 4.90487	Reactive groups: 0

Topological Properties
Globularity: 0.0473183	Sterimol/B1: 2.30727	Sterimol/B2: 2.64261	Sterimol/B3: 4.36753
Sterimol/B4: 6.53026	Sterimol/L: 19.3053

Surface and Volume Properties
Accessible surface: 619.09	Positive charged surface: 406.783	Negative charged surface: 212.307	Volume: 346.125
Hydrophobic surface: 544.012	Hydrophilic surface: 75.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.