MMsINC Database Search


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MMsINC code: MMs02456794

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

OC1(/C(/CCCC1(C)C)=C\c1ccccc1)c1ncccc1

InChI:

InChI=1/C20H23NO/c1-19(2)13-8-11-17(15-16-9-4-3-5-10-16)20(19,22)18-12-6-7-14-21-18/h3-7,9-10,12,14-15,22H,8,11,13H2,1-2H3/b17-15+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.576 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -3.68705	SlogP: 4.8744	Reactive groups: 0

Topological Properties
Globularity: 0.189806	Sterimol/B1: 3.63519	Sterimol/B2: 3.92355	Sterimol/B3: 3.98189
Sterimol/B4: 7.45612	Sterimol/L: 13.0663

Surface and Volume Properties
Accessible surface: 522.662	Positive charged surface: 338.327	Negative charged surface: 184.336	Volume: 306.875
Hydrophobic surface: 468.127	Hydrophilic surface: 54.535

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.