MMsINC Database Search


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MMsINC code: MMs00732095

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(OCCNC(=O)Cn2cc(c3c2cccc3)C(=O)CC)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-2-20(25)18-13-24(19-6-4-3-5-17(18)19)14-21(26)23-11-12-27-16-9-7-15(22)8-10-16/h3-10,13H,2,11-12,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2025 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.83441	SlogP: 4.349	Reactive groups: 0

Topological Properties
Globularity: 0.0300764	Sterimol/B1: 2.55247	Sterimol/B2: 3.04669	Sterimol/B3: 3.72276
Sterimol/B4: 8.9189	Sterimol/L: 21.115

Surface and Volume Properties
Accessible surface: 688.847	Positive charged surface: 391.577	Negative charged surface: 291.013	Volume: 363.75
Hydrophobic surface: 587.276	Hydrophilic surface: 101.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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.