MMsINC Database Search


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MMsINC code: MMs02123370

Type: Tautomer
Formula: C₁₈H₂₀ClN

SMILES:

Clc1ccc(cc1)CN1CCC(CC1)c1ccccc1

InChI:

InChI=1/C18H20ClN/c19-18-8-6-15(7-9-18)14-20-12-10-17(11-13-20)16-4-2-1-3-5-16/h1-9,17H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0538 kcal/mol

Physical Properties
Molecular Weight: 285.818 g/mol	logS: -4.24693	SlogP: 4.986	Reactive groups: 0

Topological Properties
Globularity: 0.112775	Sterimol/B1: 3.54803	Sterimol/B2: 3.54928	Sterimol/B3: 3.95263
Sterimol/B4: 5.58399	Sterimol/L: 16.3593

Surface and Volume Properties
Accessible surface: 538.832	Positive charged surface: 314.288	Negative charged surface: 224.543	Volume: 290.5
Hydrophobic surface: 532.168	Hydrophilic surface: 6.664

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02123369
KEYORGANICS-ZINC04105948