MMsINC Database Search


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MMsINC code: MMs02706898

Type: Neutral
Formula: C₂₀H₂₃ClN₂O

SMILES:

Clc1cc(NCC(O)Cn2c3c(cccc3)c(C)c2C)ccc1C

InChI:

InChI=1/C20H23ClN2O/c1-13-8-9-16(10-19(13)21)22-11-17(24)12-23-15(3)14(2)18-6-4-5-7-20(18)23/h4-10,17,22,24H,11-12H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5581 kcal/mol

Physical Properties
Molecular Weight: 342.87 g/mol	logS: -4.32567	SlogP: 4.95936	Reactive groups: 0

Topological Properties
Globularity: 0.0533711	Sterimol/B1: 4.20969	Sterimol/B2: 4.49401	Sterimol/B3: 4.92708
Sterimol/B4: 5.58465	Sterimol/L: 17.8129

Surface and Volume Properties
Accessible surface: 615.133	Positive charged surface: 344.567	Negative charged surface: 265.037	Volume: 343.25
Hydrophobic surface: 566.623	Hydrophilic surface: 48.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.