MMsINC Database Search


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MMsINC code: MMs02248643

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

Oc1ccc(cc1CNc1cc2c(cc1)cccc2)CC(C)C

InChI:

InChI=1/C21H23NO/c1-15(2)11-16-7-10-21(23)19(12-16)14-22-20-9-8-17-5-3-4-6-18(17)13-20/h3-10,12-13,15,22-23H,11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8307 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -6.48475	SlogP: 5.62237	Reactive groups: 0

Topological Properties
Globularity: 0.0749631	Sterimol/B1: 2.38319	Sterimol/B2: 3.92082	Sterimol/B3: 4.11245
Sterimol/B4: 7.50554	Sterimol/L: 17.9844

Surface and Volume Properties
Accessible surface: 591.995	Positive charged surface: 360.069	Negative charged surface: 219.915	Volume: 326.25
Hydrophobic surface: 496.928	Hydrophilic surface: 95.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.