MMsINC Database Search


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MMsINC code: MMs02823610

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1cc2c(cc1OC)CCN(C2C)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-13-16-12-18(21-3)17(20-2)11-14(16)9-10-19(13)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.865 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.69203	SlogP: 3.92297	Reactive groups: 0

Topological Properties
Globularity: 0.0754614	Sterimol/B1: 2.9938	Sterimol/B2: 3.83319	Sterimol/B3: 4.44586
Sterimol/B4: 6.27673	Sterimol/L: 15.91

Surface and Volume Properties
Accessible surface: 527.669	Positive charged surface: 394.597	Negative charged surface: 133.071	Volume: 291.5
Hydrophobic surface: 488.907	Hydrophilic surface: 38.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.