MMsINC Database Search


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MMsINC code: MMs02223405

Type: Tautomer
Formula: C₁₉H₂₀ClN₃

SMILES:

ClCCNc1ccc(cc1)-c1c2c(cccc2)cnc1NCC

InChI:

InChI=1/C19H20ClN3/c1-2-21-19-18(17-6-4-3-5-15(17)13-23-19)14-7-9-16(10-8-14)22-12-11-20/h3-10,13,22H,2,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2982 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -5.42767	SlogP: 4.9843	Reactive groups: 1

Topological Properties
Globularity: 0.0584638	Sterimol/B1: 2.41212	Sterimol/B2: 3.17724	Sterimol/B3: 4.02186
Sterimol/B4: 10.8718	Sterimol/L: 16.4129

Surface and Volume Properties
Accessible surface: 598.701	Positive charged surface: 378.396	Negative charged surface: 209.486	Volume: 323.5
Hydrophobic surface: 464.719	Hydrophilic surface: 133.982

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

MMs02223404
NCID-ZINC01561183