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MMsINC code: MMs01830437

Type: Ionized
Formula: C₂₃H₂₇ClN₃O+

SMILES:

Clc1cc(N2CC[NH+](CC2)CC(=O)c2c3c([nH]c2C)cc(cc3)C)c(cc1)C

InChI:

InChI=1/C23H26ClN3O/c1-15-4-7-19-20(12-15)25-17(3)23(19)22(28)14-26-8-10-27(11-9-26)21-13-18(24)6-5-16(21)2/h4-7,12-13,25H,8-11,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.592 kcal/mol

Physical Properties
Molecular Weight: 396.942 g/mol	logS: -5.40585	SlogP: 3.33436	Reactive groups: 0

Topological Properties
Globularity: 0.0324189	Sterimol/B1: 2.469	Sterimol/B2: 3.9847	Sterimol/B3: 4.27345
Sterimol/B4: 7.30103	Sterimol/L: 20.3415

Surface and Volume Properties
Accessible surface: 683.363	Positive charged surface: 413.416	Negative charged surface: 265.238	Volume: 393.25
Hydrophobic surface: 607.031	Hydrophilic surface: 76.332

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

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Parent related molecule:

MMs01830436
IBS-ZINC02315144