MMsINC Database Search


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MMsINC code: MMs00170224

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1cc(C(NC(=O)C(C)C)c2ccc(cc2)C(C)C)c(O)c2ncccc12

InChI:

InChI=1/C23H25ClN2O2/c1-13(2)15-7-9-16(10-8-15)20(26-23(28)14(3)4)18-12-19(24)17-6-5-11-25-21(17)22(18)27/h5-14,20,27H,1-4H3,(H,26,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0341 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -6.17505	SlogP: 5.6743	Reactive groups: 0

Topological Properties
Globularity: 0.168885	Sterimol/B1: 4.31763	Sterimol/B2: 5.21565	Sterimol/B3: 6.01888
Sterimol/B4: 8.10501	Sterimol/L: 14.2711

Surface and Volume Properties
Accessible surface: 666.99	Positive charged surface: 404.71	Negative charged surface: 257.462	Volume: 385.25
Hydrophobic surface: 510.759	Hydrophilic surface: 156.231

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

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Ions/Tautomers related molecules: no related molecules available.