MMsINC Database Search


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MMsINC code: MMs02626610

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1cc(ccc1OC)CCC1=NCCc2c1ccc(c2)C

InChI:

InChI=1/C20H23NO2/c1-14-4-7-17-16(12-14)10-11-21-18(17)8-5-15-6-9-19(22-2)20(13-15)23-3/h4,6-7,9,12-13H,5,8,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.313 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.2544	SlogP: 3.99016	Reactive groups: 0

Topological Properties
Globularity: 0.123749	Sterimol/B1: 2.4758	Sterimol/B2: 3.77785	Sterimol/B3: 5.69673
Sterimol/B4: 7.68186	Sterimol/L: 17.4885

Surface and Volume Properties
Accessible surface: 600.903	Positive charged surface: 457.217	Negative charged surface: 143.686	Volume: 322.25
Hydrophobic surface: 574.017	Hydrophilic surface: 26.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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.