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MMsINC code: MMs03165346

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O2/c1-26-18-8-6-16(7-9-18)21(25)24-12-10-23(11-13-24)15-17-14-22-20-5-3-2-4-19(17)20/h2-9,14,22H,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.848 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -3.55554	SlogP: 1.9838	Reactive groups: 0

Topological Properties
Globularity: 0.0930007	Sterimol/B1: 2.66368	Sterimol/B2: 4.35442	Sterimol/B3: 4.48453
Sterimol/B4: 7.12777	Sterimol/L: 18.2013

Surface and Volume Properties
Accessible surface: 636.324	Positive charged surface: 445.616	Negative charged surface: 186.336	Volume: 355.25
Hydrophobic surface: 534.504	Hydrophilic surface: 101.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03165345
PUBCHEM-ZINC04745950