MMsINC Database Search


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MMsINC code: MMs00537690

Type: Neutral
Formula: C₂₃H₂₉ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)COc1ccc(cc1)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C23H29ClN2O2/c1-22(2,3)16-23(4,5)18-8-12-20(13-9-18)28-15-21(27)26-25-14-17-6-10-19(24)11-7-17/h6-14H,15-16H2,1-5H3,(H,26,27)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=232.924 kcal/mol

Physical Properties
Molecular Weight: 400.95 g/mol	logS: -8.42972	SlogP: 5.5829	Reactive groups: 0

Topological Properties
Globularity: 0.0198883	Sterimol/B1: 1.969	Sterimol/B2: 3.83223	Sterimol/B3: 5.40601
Sterimol/B4: 5.63145	Sterimol/L: 24.0755

Surface and Volume Properties
Accessible surface: 711.248	Positive charged surface: 407.229	Negative charged surface: 304.019	Volume: 397.75
Hydrophobic surface: 544.037	Hydrophilic surface: 167.211

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.