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MMsINC code: MMs00396103

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C)c1c(C)c(OC)ccc1CNC1CCCc2c1cccc2

InChI:

InChI=1/C20H25NO2/c1-14-19(22-2)12-11-16(20(14)23-3)13-21-18-10-6-8-15-7-4-5-9-17(15)18/h4-5,7,9,11-12,18,21H,6,8,10,13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.913 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.05537	SlogP: 4.54129	Reactive groups: 0

Topological Properties
Globularity: 0.148978	Sterimol/B1: 3.10986	Sterimol/B2: 3.26929	Sterimol/B3: 5.33518
Sterimol/B4: 6.2236	Sterimol/L: 16.6098

Surface and Volume Properties
Accessible surface: 563.213	Positive charged surface: 415.32	Negative charged surface: 147.893	Volume: 323.875
Hydrophobic surface: 539.424	Hydrophilic surface: 23.789

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

MMs00396104
ASINEX-ZINC04891806