MMsINC Database Search


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MMsINC code: MMs01050192

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C21H23ClN2O2/c1-14(2)11-19(20(25)23-12-15-7-9-17(22)10-8-15)24-13-16-5-3-4-6-18(16)21(24)26/h3-10,14,19H,11-13H2,1-2H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9511 kcal/mol

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

Topological Properties
Globularity: 0.105705	Sterimol/B1: 2.33402	Sterimol/B2: 3.04465	Sterimol/B3: 4.78
Sterimol/B4: 7.8604	Sterimol/L: 19.2164

Surface and Volume Properties
Accessible surface: 650.283	Positive charged surface: 361.996	Negative charged surface: 288.287	Volume: 360.875
Hydrophobic surface: 548.432	Hydrophilic surface: 101.851

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.