MMsINC Database Search


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MMsINC code: MMs00196730

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.205 kcal/mol

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

Topological Properties
Globularity: 0.127431	Sterimol/B1: 2.23909	Sterimol/B2: 5.24227	Sterimol/B3: 5.26516
Sterimol/B4: 6.10788	Sterimol/L: 16.5966

Surface and Volume Properties
Accessible surface: 620.845	Positive charged surface: 349.393	Negative charged surface: 261.187	Volume: 353.5
Hydrophobic surface: 588.867	Hydrophilic surface: 31.978

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

MMs00196731
ASINEX-ZINC00860151