MMsINC Database Search


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MMsINC code: MMs00702326

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1cccc(CNCCc2c3c([nH]c2)cccc3)c1O

InChI:

InChI=1/C18H20N2O2/c1-22-17-8-4-5-14(18(17)21)11-19-10-9-13-12-20-16-7-3-2-6-15(13)16/h2-8,12,19-21H,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5906 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.93308	SlogP: 3.48077	Reactive groups: 0

Topological Properties
Globularity: 0.0290811	Sterimol/B1: 2.68501	Sterimol/B2: 3.10814	Sterimol/B3: 3.77543
Sterimol/B4: 6.26834	Sterimol/L: 17.5888

Surface and Volume Properties
Accessible surface: 575.405	Positive charged surface: 390.469	Negative charged surface: 180.288	Volume: 299.875
Hydrophobic surface: 467.825	Hydrophilic surface: 107.58

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00702327
CHEMBRIDGE-ZINC02097295