MMsINC Database Search


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MMsINC code: MMs01137507

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NC(C(C)C)C)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H27ClN2O2/c1-15(2)16(3)26-24(28)20-14-23(18-10-12-19(29-5)13-11-18)27(17(20)4)22-9-7-6-8-21(22)25/h6-16H,1-5H3,(H,26,28)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.331 kcal/mol

Physical Properties
Molecular Weight: 410.945 g/mol	logS: -6.2433	SlogP: 5.88902	Reactive groups: 0

Topological Properties
Globularity: 0.0664021	Sterimol/B1: 2.20152	Sterimol/B2: 3.75314	Sterimol/B3: 4.80099
Sterimol/B4: 10.4632	Sterimol/L: 16.2504

Surface and Volume Properties
Accessible surface: 694.796	Positive charged surface: 425.947	Negative charged surface: 268.849	Volume: 406
Hydrophobic surface: 597.371	Hydrophilic surface: 97.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.