MMsINC Database Search


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MMsINC code: MMs02352684

Type: Tautomer
Formula: C₁₅H₂₀ClN₃

SMILES:

Clc1cc2nccc(NCCCCN(C)C)c2cc1

InChI:

InChI=1/C15H20ClN3/c1-19(2)10-4-3-8-17-14-7-9-18-15-11-12(16)5-6-13(14)15/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4542 kcal/mol

Physical Properties
Molecular Weight: 277.799 g/mol	logS: -2.8056	SlogP: 3.6419	Reactive groups: 0

Topological Properties
Globularity: 0.021945	Sterimol/B1: 2.40554	Sterimol/B2: 3.73879	Sterimol/B3: 3.75257
Sterimol/B4: 6.10888	Sterimol/L: 18.2028

Surface and Volume Properties
Accessible surface: 549.742	Positive charged surface: 385.058	Negative charged surface: 158.444	Volume: 280.5
Hydrophobic surface: 512.474	Hydrophilic surface: 37.268

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:

MMs02352683
NCID-ZINC01729567