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MMsINC code: MMs01042733

Type: Ionized
Formula: C₂₁H₂₉ClN₄O+2

SMILES:

Clc1ccccc1NC(=O)NCCC[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H27ClN4O/c22-19-9-4-5-10-20(19)24-21(27)23-11-6-12-25-13-15-26(16-14-25)17-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H2,23,24,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.584 kcal/mol

Physical Properties
Molecular Weight: 388.943 g/mol	logS: -4.02799	SlogP: 1.1016	Reactive groups: 0

Topological Properties
Globularity: 0.0381259	Sterimol/B1: 2.50236	Sterimol/B2: 2.9894	Sterimol/B3: 4.27107
Sterimol/B4: 8.68305	Sterimol/L: 19.6634

Surface and Volume Properties
Accessible surface: 710.27	Positive charged surface: 474.734	Negative charged surface: 235.536	Volume: 395
Hydrophobic surface: 612.058	Hydrophilic surface: 98.212

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

MMs01042732
CHEMDIV-ZINC06819219