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MMsINC code: MMs01392284

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O=C(C(NC(=O)C[NH+]1CCc2c(C1)cccc2)Cc1ccccc1)C

InChI:

InChI=1/C21H24N2O2/c1-16(24)20(13-17-7-3-2-4-8-17)22-21(25)15-23-12-11-18-9-5-6-10-19(18)14-23/h2-10,20H,11-15H2,1H3,(H,22,25)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0227 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -3.75646	SlogP: 1.21044	Reactive groups: 0

Topological Properties
Globularity: 0.0853464	Sterimol/B1: 2.95912	Sterimol/B2: 4.03662	Sterimol/B3: 4.61353
Sterimol/B4: 6.73814	Sterimol/L: 16.3375

Surface and Volume Properties
Accessible surface: 583.914	Positive charged surface: 381.747	Negative charged surface: 202.167	Volume: 350.25
Hydrophobic surface: 497.11	Hydrophilic surface: 86.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01392283
ENAMINE-ZINC03355205