MMsINC Database Search


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MMsINC code: MMs00263088

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(C)c1cc(C)c(cc1C)CNCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H24N2O/c1-14-11-20(23-3)15(2)10-17(14)12-21-9-8-16-13-22-19-7-5-4-6-18(16)19/h4-7,10-11,13,21-22H,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3214 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.92942	SlogP: 4.39201	Reactive groups: 0

Topological Properties
Globularity: 0.0287787	Sterimol/B1: 2.22407	Sterimol/B2: 2.96607	Sterimol/B3: 3.40616
Sterimol/B4: 7.1382	Sterimol/L: 18.6004

Surface and Volume Properties
Accessible surface: 614.001	Positive charged surface: 424.232	Negative charged surface: 184.778	Volume: 326.625
Hydrophobic surface: 545.927	Hydrophilic surface: 68.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00263089
ASINEX-ZINC02071161