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MMsINC code: MMs03763437

Type: Ionized
Formula: C₁₇H₂₃ClN₃O+

SMILES:

Clc1cc2c3N(CC([NH+](CC=C(C)C)C2C)C)C(=O)Nc3c1

InChI:

InChI=1/C17H22ClN3O/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.604 kcal/mol

Physical Properties
Molecular Weight: 320.844 g/mol	logS: -4.0422	SlogP: 3.1016	Reactive groups: 0

Topological Properties
Globularity: 0.38416	Sterimol/B1: 2.42691	Sterimol/B2: 3.16155	Sterimol/B3: 5.85549
Sterimol/B4: 7.92042	Sterimol/L: 10.894

Surface and Volume Properties
Accessible surface: 517.698	Positive charged surface: 320.83	Negative charged surface: 196.868	Volume: 315.5
Hydrophobic surface: 379.575	Hydrophilic surface: 138.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03763436
PUBCHEM-ZINC06488691