MMsINC Database Search


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MMsINC code: MMs01200603

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccccc1C1=NOC(C1)CN(Cc1cc(OC)ccc1)C(=O)CC

InChI:

InChI=1/C21H23ClN2O3/c1-3-21(25)24(13-15-7-6-8-16(11-15)26-2)14-17-12-20(23-27-17)18-9-4-5-10-19(18)22/h4-11,17H,3,12-14H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1383 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -4.77638	SlogP: 4.5468	Reactive groups: 0

Topological Properties
Globularity: 0.0380693	Sterimol/B1: 1.99308	Sterimol/B2: 2.36719	Sterimol/B3: 4.59129
Sterimol/B4: 9.0124	Sterimol/L: 20.182

Surface and Volume Properties
Accessible surface: 668.27	Positive charged surface: 418.441	Negative charged surface: 249.829	Volume: 370.625
Hydrophobic surface: 586.875	Hydrophilic surface: 81.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.