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MMsINC code: MMs02268329

Type: Ionized
Formula: C₂₀H₁₉N₂O₂+

SMILES:

O=C1N(CC[NH3+])C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3

InChI:

InChI=1/C20H18N2O2/c21-9-10-22-19(23)17-15-11-5-1-2-6-12(11)16(18(17)20(22)24)14-8-4-3-7-13(14)15/h1-8,15-18H,9-10,21H2/p+1/t15-,16+,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5218 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -3.02586	SlogP: 1.1205	Reactive groups: 0

Topological Properties
Globularity: 0.178588	Sterimol/B1: 2.32137	Sterimol/B2: 3.34905	Sterimol/B3: 4.75126
Sterimol/B4: 8.84288	Sterimol/L: 13.7226

Surface and Volume Properties
Accessible surface: 558.229	Positive charged surface: 359.195	Negative charged surface: 199.034	Volume: 308
Hydrophobic surface: 405.617	Hydrophilic surface: 152.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs02268328
NCID-ZINC01620032