MMsINC Database Search


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MMsINC code: MMs03048394

Type: Neutral
Formula: C₁₈H₂₀ClN

SMILES:

Clc1ccc(cc1)C1Nc2c(C1)cc(cc2)CCCC

InChI:

InChI=1/C18H20ClN/c1-2-3-4-13-5-10-17-15(11-13)12-18(20-17)14-6-8-16(19)9-7-14/h5-11,18,20H,2-4,12H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8124 kcal/mol

Physical Properties
Molecular Weight: 285.818 g/mol	logS: -5.88698	SlogP: 5.48734	Reactive groups: 0

Topological Properties
Globularity: 0.0852457	Sterimol/B1: 3.37047	Sterimol/B2: 3.7136	Sterimol/B3: 4.09723
Sterimol/B4: 6.02217	Sterimol/L: 16.6682

Surface and Volume Properties
Accessible surface: 559.501	Positive charged surface: 333.106	Negative charged surface: 226.395	Volume: 294
Hydrophobic surface: 512.12	Hydrophilic surface: 47.381

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.