MMsINC Database Search


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MMsINC code: MMs00180503

Type: Tautomer
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CN(Cc1ccccc1)C

InChI:

InChI=1/C18H18ClN3/c1-22(12-14-5-3-2-4-6-14)13-16-11-20-21-18(16)15-7-9-17(19)10-8-15/h2-11H,12-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2513 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -4.58974	SlogP: 4.8949	Reactive groups: 0

Topological Properties
Globularity: 0.0951372	Sterimol/B1: 2.8345	Sterimol/B2: 3.41617	Sterimol/B3: 3.92312
Sterimol/B4: 9.13987	Sterimol/L: 13.2687

Surface and Volume Properties
Accessible surface: 525.778	Positive charged surface: 296.006	Negative charged surface: 229.772	Volume: 304.125
Hydrophobic surface: 453.151	Hydrophilic surface: 72.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00180502
ASINEX-ZINC00819507