MMsINC Database Search


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MMsINC code: MMs00817947

Type: Tautomer
Formula: C₁₉H₂₃ClN₂

SMILES:

Clc1ccc(N2CCN(CC2)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C19H23ClN2/c1-16(17-5-3-2-4-6-17)15-21-11-13-22(14-12-21)19-9-7-18(20)8-10-19/h2-10,16H,11-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.004 kcal/mol

Physical Properties
Molecular Weight: 314.86 g/mol	logS: -4.12445	SlogP: 4.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0512529	Sterimol/B1: 2.02113	Sterimol/B2: 3.65977	Sterimol/B3: 4.13162
Sterimol/B4: 5.27737	Sterimol/L: 19.4234

Surface and Volume Properties
Accessible surface: 575.26	Positive charged surface: 347.733	Negative charged surface: 227.527	Volume: 321.5
Hydrophobic surface: 544.232	Hydrophilic surface: 31.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00817946
CHEMBRIDGE-ZINC04980564