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MMsINC code: MMs00760458

Type: Neutral
Formula: C₂₂H₂₅NO

SMILES:

o1cccc1C(Cc1ccccc1)CCNC(C)c1ccccc1

InChI:

InChI=1/C22H25NO/c1-18(20-11-6-3-7-12-20)23-15-14-21(22-13-8-16-24-22)17-19-9-4-2-5-10-19/h2-13,16,18,21,23H,14-15,17H2,1H3/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1337 kcal/mol

Physical Properties
Molecular Weight: 319.448 g/mol	logS: -4.93923	SlogP: 5.44227	Reactive groups: 0

Topological Properties
Globularity: 0.0697009	Sterimol/B1: 3.38855	Sterimol/B2: 3.59236	Sterimol/B3: 3.96826
Sterimol/B4: 6.51457	Sterimol/L: 18.35

Surface and Volume Properties
Accessible surface: 623.975	Positive charged surface: 381.27	Negative charged surface: 242.705	Volume: 344.75
Hydrophobic surface: 586.918	Hydrophilic surface: 37.057

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

MMs00760459
CHEMBRIDGE-ZINC04040582