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MMsINC code: MMs00382052

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O=C(NC(CC)C)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C21H26N2O/c1-3-16(2)22-21(24)19-10-8-17(9-11-19)14-23-13-12-18-6-4-5-7-20(18)15-23/h4-11,16H,3,12-15H2,1-2H3,(H,22,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4321 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.18603	SlogP: 2.88887	Reactive groups: 0

Topological Properties
Globularity: 0.0758938	Sterimol/B1: 2.3454	Sterimol/B2: 4.67183	Sterimol/B3: 5.76122
Sterimol/B4: 5.86566	Sterimol/L: 17.2528

Surface and Volume Properties
Accessible surface: 630.868	Positive charged surface: 428.166	Negative charged surface: 202.702	Volume: 348.875
Hydrophobic surface: 536.257	Hydrophilic surface: 94.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00382051
ASINEX-ZINC04851608