MMsINC Database Search


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MMsINC code: MMs01050188

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C21H23ClN2O2/c1-14(2)11-19(20(25)23-12-15-7-4-6-10-18(15)22)24-13-16-8-3-5-9-17(16)21(24)26/h3-10,14,19H,11-13H2,1-2H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5219 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -5.7816	SlogP: 4.5597	Reactive groups: 0

Topological Properties
Globularity: 0.102882	Sterimol/B1: 2.31987	Sterimol/B2: 3.06107	Sterimol/B3: 5.87749
Sterimol/B4: 7.12471	Sterimol/L: 18.0643

Surface and Volume Properties
Accessible surface: 639.039	Positive charged surface: 361.587	Negative charged surface: 277.452	Volume: 357.875
Hydrophobic surface: 537.242	Hydrophilic surface: 101.797

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.