MMsINC Database Search


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MMsINC code: MMs02352748

Type: Tautomer
Formula: C₁₉H₂₈ClN₃

SMILES:

Clc1cc2nccc(NC(CCCCN(CC)CC)C)c2cc1

InChI:

InChI=1/C19H28ClN3/c1-4-23(5-2)13-7-6-8-15(3)22-18-11-12-21-19-14-16(20)9-10-17(18)19/h9-12,14-15H,4-8,13H2,1-3H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4859 kcal/mol

Physical Properties
Molecular Weight: 333.907 g/mol	logS: -3.989	SlogP: 5.2007	Reactive groups: 0

Topological Properties
Globularity: 0.0687017	Sterimol/B1: 3.55466	Sterimol/B2: 3.62567	Sterimol/B3: 4.142
Sterimol/B4: 8.63313	Sterimol/L: 16.877

Surface and Volume Properties
Accessible surface: 646.654	Positive charged surface: 425.395	Negative charged surface: 215.2	Volume: 349.875
Hydrophobic surface: 556.354	Hydrophilic surface: 90.3

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02352747
NCID-ZINC01729626