MMsINC Database Search


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MMsINC code: MMs00196817

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)CN1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21ClN2O/c23-19-8-3-5-17(15-19)16-24-11-13-25(14-12-24)22(26)21-10-4-7-18-6-1-2-9-20(18)21/h1-10,15H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.753 kcal/mol

Physical Properties
Molecular Weight: 364.876 g/mol	logS: -5.85182	SlogP: 4.7176	Reactive groups: 0

Topological Properties
Globularity: 0.118781	Sterimol/B1: 2.22079	Sterimol/B2: 5.13431	Sterimol/B3: 5.55412
Sterimol/B4: 5.89557	Sterimol/L: 16.297

Surface and Volume Properties
Accessible surface: 620.839	Positive charged surface: 349.488	Negative charged surface: 261.304	Volume: 352.5
Hydrophobic surface: 586.784	Hydrophilic surface: 34.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00196818
ASINEX-ZINC00860369