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MMsINC code: MMs03335284

Type: Ionized
Formula: C₁₉H₂₂ClN₄O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCC(CC1)C(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C19H21ClN4O/c20-17-6-4-15(5-7-17)14-24-11-8-16(9-12-24)19(25)23-22-13-18-3-1-2-10-21-18/h1-7,10,13,16H,8-9,11-12,14H2,(H,23,25)/p+1/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0998 kcal/mol

Physical Properties
Molecular Weight: 357.865 g/mol	logS: -3.34958	SlogP: 1.9466	Reactive groups: 0

Topological Properties
Globularity: 0.0573764	Sterimol/B1: 3.06939	Sterimol/B2: 4.37072	Sterimol/B3: 4.71706
Sterimol/B4: 6.15574	Sterimol/L: 20.4971

Surface and Volume Properties
Accessible surface: 653.179	Positive charged surface: 409.965	Negative charged surface: 243.214	Volume: 347.25
Hydrophobic surface: 535.072	Hydrophilic surface: 118.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03335283
PUBCHEM-ZINC05649123