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MMsINC code: MMs02269897

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(N(Cc1ccccc1)c1ccccc1)NCC[NH+](CC)CC

InChI:

InChI=1/C20H27N3O/c1-3-22(4-2)16-15-21-20(24)23(19-13-9-6-10-14-19)17-18-11-7-5-8-12-18/h5-14H,3-4,15-17H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3329 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.61802	SlogP: 2.5939	Reactive groups: 0

Topological Properties
Globularity: 0.0908208	Sterimol/B1: 3.53717	Sterimol/B2: 4.46712	Sterimol/B3: 5.04375
Sterimol/B4: 6.40682	Sterimol/L: 16.3797

Surface and Volume Properties
Accessible surface: 634.525	Positive charged surface: 431.112	Negative charged surface: 203.413	Volume: 354.875
Hydrophobic surface: 539.379	Hydrophilic surface: 95.146

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

search links for this molecule:

Parent related molecule:

MMs02269896
NCID-ZINC01622079