MMsINC Database Search


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MMsINC code: MMs01707663

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCC(O)CC1

InChI:

InChI=1/C22H21ClN2O2/c23-15-7-5-14(6-8-15)21-13-19(18-3-1-2-4-20(18)25-21)22(27)24-16-9-11-17(26)12-10-16/h1-8,13,16-17,26H,9-12H2,(H,24,27)/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7555 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -6.0024	SlogP: 4.5885	Reactive groups: 0

Topological Properties
Globularity: 0.0667543	Sterimol/B1: 2.53563	Sterimol/B2: 3.76856	Sterimol/B3: 4.09158
Sterimol/B4: 12.7206	Sterimol/L: 13.9797

Surface and Volume Properties
Accessible surface: 627.528	Positive charged surface: 332.45	Negative charged surface: 284.007	Volume: 357.875
Hydrophobic surface: 537.908	Hydrophilic surface: 89.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.