MMsINC Database Search


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MMsINC code: MMs01733703

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CC)c1ccc(cc1)Cc1c(nc2c(cccc2C)c1O)C

InChI:

InChI=1/C20H21NO2/c1-4-23-16-10-8-15(9-11-16)12-18-14(3)21-19-13(2)6-5-7-17(19)20(18)22/h5-11H,4,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3316 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.26585	SlogP: 4.54671	Reactive groups: 0

Topological Properties
Globularity: 0.137826	Sterimol/B1: 3.09993	Sterimol/B2: 3.81747	Sterimol/B3: 5.97376
Sterimol/B4: 6.35936	Sterimol/L: 16.4202

Surface and Volume Properties
Accessible surface: 567.641	Positive charged surface: 373.212	Negative charged surface: 189.52	Volume: 315.375
Hydrophobic surface: 497.614	Hydrophilic surface: 70.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.