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MMsINC code: MMs01814819

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(C(N1CCc2c(C1)cccc2)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O/c1-14(22-11-10-15-6-2-3-7-16(15)13-22)20(23)18-12-21-19-9-5-4-8-17(18)19/h2-9,12,14,21H,10-11,13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.8 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.15656	SlogP: 4.06377	Reactive groups: 0

Topological Properties
Globularity: 0.0537935	Sterimol/B1: 2.13886	Sterimol/B2: 2.40717	Sterimol/B3: 5.20652
Sterimol/B4: 6.75849	Sterimol/L: 16.6967

Surface and Volume Properties
Accessible surface: 546.842	Positive charged surface: 324.639	Negative charged surface: 216.474	Volume: 307.875
Hydrophobic surface: 462.104	Hydrophilic surface: 84.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01814820
IBS-ZINC02248694