MMsINC Database Search


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MMsINC code: MMs00342453

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CC=C)c1ccc(cc1OC)CNCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O2/c1-3-12-25-20-9-8-16(13-21(20)24-2)14-22-11-10-17-15-23-19-7-5-4-6-18(17)19/h3-9,13,15,22-23H,1,10-12,14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.348 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.84164	SlogP: 4.33997	Reactive groups: 0

Topological Properties
Globularity: 0.0211805	Sterimol/B1: 2.41793	Sterimol/B2: 3.08948	Sterimol/B3: 3.33197
Sterimol/B4: 8.38786	Sterimol/L: 21.3649

Surface and Volume Properties
Accessible surface: 671.323	Positive charged surface: 454.157	Negative charged surface: 212.588	Volume: 351
Hydrophobic surface: 528.884	Hydrophilic surface: 142.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00342454
ASINEX-ZINC04488636