MMsINC Database Search


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MMsINC code: MMs00228944

Type: Neutral
Formula: C₁₈H₁₉ClN₂

SMILES:

Clc1ccc(cc1)C1Nc2c(C3C1CCC3)cccc2N

InChI:

InChI=1/C18H19ClN2/c19-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(20)18(15)21-17/h2,5-10,13-14,17,21H,1,3-4,20H2/t13-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.033 kcal/mol

Physical Properties
Molecular Weight: 298.817 g/mol	logS: -4.92022	SlogP: 5.0682	Reactive groups: 0

Topological Properties
Globularity: 0.101974	Sterimol/B1: 3.27254	Sterimol/B2: 3.35125	Sterimol/B3: 4.8365
Sterimol/B4: 6.01772	Sterimol/L: 15.3026

Surface and Volume Properties
Accessible surface: 510.216	Positive charged surface: 300.526	Negative charged surface: 209.69	Volume: 290.125
Hydrophobic surface: 451.894	Hydrophilic surface: 58.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.