MMsINC Database Search


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MMsINC code: MMs02339180

Type: Tautomer
Formula: C₁₈H₂₆ClN₃

SMILES:

Clc1cc2ncc(C)c(NCCCCN(CC)CC)c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8582 kcal/mol

Physical Properties
Molecular Weight: 319.88 g/mol	logS: -3.62049	SlogP: 4.73052	Reactive groups: 0

Topological Properties
Globularity: 0.0738734	Sterimol/B1: 2.1786	Sterimol/B2: 4.57707	Sterimol/B3: 5.17095
Sterimol/B4: 6.99734	Sterimol/L: 15.9614

Surface and Volume Properties
Accessible surface: 618.351	Positive charged surface: 410.337	Negative charged surface: 203.627	Volume: 331.625
Hydrophobic surface: 535.18	Hydrophilic surface: 83.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02339179
NCID-ZINC01712474