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MMsINC code: MMs02246441

Type: Neutral
Formula: C₁₈H₂₆ClN₃

SMILES:

Clc1cc2nc(NC(CCCN(CC)CC)C)ccc2cc1

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)20-18-11-9-15-8-10-16(19)13-17(15)21-18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9178 kcal/mol

Physical Properties
Molecular Weight: 319.88 g/mol	logS: -4.09849	SlogP: 4.8106	Reactive groups: 0

Topological Properties
Globularity: 0.0716109	Sterimol/B1: 2.68458	Sterimol/B2: 4.64465	Sterimol/B3: 5.43561
Sterimol/B4: 5.85959	Sterimol/L: 17.338

Surface and Volume Properties
Accessible surface: 619.833	Positive charged surface: 390.499	Negative charged surface: 224.05	Volume: 332
Hydrophobic surface: 515.429	Hydrophilic surface: 104.404

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

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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Ions/Tautomers related molecules

MMs02246442
NCID-ZINC01591905