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MMsINC code: MMs01992581

Type: Ionized
Formula: C₂₁H₂₂N₃O₂+

SMILES:

O=C(C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H21N3O2/c25-20(18-14-22-19-9-5-4-8-17(18)19)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14,22H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1454 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -3.83651	SlogP: 1.5443	Reactive groups: 0

Topological Properties
Globularity: 0.0549839	Sterimol/B1: 3.60853	Sterimol/B2: 4.09702	Sterimol/B3: 4.10044
Sterimol/B4: 4.1677	Sterimol/L: 19.8251

Surface and Volume Properties
Accessible surface: 628.031	Positive charged surface: 393.11	Negative charged surface: 229.419	Volume: 349.25
Hydrophobic surface: 507.129	Hydrophilic surface: 120.902

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:

MMs01992580
IFLAB-ZINC02582305