MMsINC Database Search


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MMsINC code: MMs02348722

Type: Tautomer
Formula: C₁₈H₂₂ClN

SMILES:

ClC(C(NCCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22ClN/c1-2-3-14-20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13,17-18,20H,2-3,14H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7331 kcal/mol

Physical Properties
Molecular Weight: 287.834 g/mol	logS: -4.70276	SlogP: 5.2885	Reactive groups: 0

Topological Properties
Globularity: 0.200603	Sterimol/B1: 2.35576	Sterimol/B2: 3.72283	Sterimol/B3: 3.73865
Sterimol/B4: 10.7242	Sterimol/L: 14.1787

Surface and Volume Properties
Accessible surface: 557.24	Positive charged surface: 338.28	Negative charged surface: 218.96	Volume: 301.875
Hydrophobic surface: 482.724	Hydrophilic surface: 74.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02348721
NCID-ZINC01724789