MMsINC Database Search


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MMsINC code: MMs00988275

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

Oc1ccc(cc1)C1Nc2c(C3C1CC=C3)c1c(cc2)cccc1

InChI:

InChI=1/C22H19NO/c24-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)23-22/h1-6,8-13,18-19,22-24H,7H2/t18-,19-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.792 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.13651	SlogP: 5.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0479282	Sterimol/B1: 3.14066	Sterimol/B2: 3.38975	Sterimol/B3: 4.73567
Sterimol/B4: 5.7535	Sterimol/L: 16.7691

Surface and Volume Properties
Accessible surface: 542.925	Positive charged surface: 316.706	Negative charged surface: 216.778	Volume: 313.25
Hydrophobic surface: 444.532	Hydrophilic surface: 98.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

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Ions/Tautomers related molecules: no related molecules available.