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MMsINC code: MMs02574642

Type: Neutral
Formula: C₂₁H₂₃N₂O₃+

SMILES:

[o+]1c2c(cc(O)cc2)c(N2CCN(CC2)C)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O3/c1-22-9-11-23(12-10-22)19-14-21(15-3-6-17(25-2)7-4-15)26-20-8-5-16(24)13-18(19)20/h3-8,13-14H,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.565 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -5.16221	SlogP: 3.8469	Reactive groups: 0

Topological Properties
Globularity: 0.0489083	Sterimol/B1: 2.16561	Sterimol/B2: 3.56852	Sterimol/B3: 3.62427
Sterimol/B4: 11.1536	Sterimol/L: 16.2194

Surface and Volume Properties
Accessible surface: 621.977	Positive charged surface: 463.293	Negative charged surface: 149.804	Volume: 345.75
Hydrophobic surface: 528.989	Hydrophilic surface: 92.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02574643
OTAVA-ZINC01971975