MMsINC Database Search


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MMsINC code: MMs00748667

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(Nc1c(cccc1C)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19NO/c1-3-15-10-6-7-14(2)19(15)21-20(22)18-12-11-16-8-4-5-9-17(16)13-18/h4-13H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8917 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -6.06891	SlogP: 4.96289	Reactive groups: 0

Topological Properties
Globularity: 0.101811	Sterimol/B1: 2.49605	Sterimol/B2: 3.25637	Sterimol/B3: 5.07774
Sterimol/B4: 7.80971	Sterimol/L: 16.4335

Surface and Volume Properties
Accessible surface: 539.015	Positive charged surface: 301.555	Negative charged surface: 228.453	Volume: 301.75
Hydrophobic surface: 496.097	Hydrophilic surface: 42.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.