MMsINC Database Search


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MMsINC code: MMs00134895

Type: Neutral
Formula: C₁₉H₂₃ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)CC1C2CC(C1)C=C2

InChI:

InChI=1/C19H23ClN2O/c20-18-3-1-2-16(12-18)19(23)22-8-6-21(7-9-22)13-17-11-14-4-5-15(17)10-14/h1-5,12,14-15,17H,6-11,13H2/t14-,15+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.563 kcal/mol

Physical Properties
Molecular Weight: 330.859 g/mol	logS: -3.62927	SlogP: 3.31	Reactive groups: 0

Topological Properties
Globularity: 0.0650617	Sterimol/B1: 2.48177	Sterimol/B2: 2.85089	Sterimol/B3: 4.28767
Sterimol/B4: 5.96339	Sterimol/L: 17.7703

Surface and Volume Properties
Accessible surface: 573.137	Positive charged surface: 373.186	Negative charged surface: 199.952	Volume: 323
Hydrophobic surface: 510.181	Hydrophilic surface: 62.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00134896
ASINEX-ZINC00441247