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MMsINC code: MMs00716923

Type: Ionized
Formula: C₁₈H₂₇ClN₃O₂+

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C

InChI:

InChI=1/C18H26ClN3O2/c1-17(2)9-14(10-18(3,4)22-17)21-16(24)15(23)20-11-12-5-7-13(19)8-6-12/h5-8,14,22H,9-11H2,1-4H3,(H,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6812 kcal/mol

Physical Properties
Molecular Weight: 352.886 g/mol	logS: -4.04164	SlogP: 1.6218	Reactive groups: 0

Topological Properties
Globularity: 0.0738622	Sterimol/B1: 2.12654	Sterimol/B2: 3.27927	Sterimol/B3: 5.46447
Sterimol/B4: 6.12921	Sterimol/L: 18.8132

Surface and Volume Properties
Accessible surface: 639.747	Positive charged surface: 392.602	Negative charged surface: 247.145	Volume: 346.625
Hydrophobic surface: 468.233	Hydrophilic surface: 171.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00716922
CHEMBRIDGE-ZINC02810297