MMsINC Database Search


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MMsINC code: MMs00899068

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC(=O)N(C1)Cc1ccccc1OC

InChI:

InChI=1/C21H23ClN2O3/c1-27-19-5-3-2-4-16(19)13-24-14-17(12-20(24)25)21(26)23-11-10-15-6-8-18(22)9-7-15/h2-9,17H,10-14H2,1H3,(H,23,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2056 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -3.99887	SlogP: 3.32237	Reactive groups: 0

Topological Properties
Globularity: 0.0490186	Sterimol/B1: 2.51392	Sterimol/B2: 2.80438	Sterimol/B3: 4.8084
Sterimol/B4: 7.4748	Sterimol/L: 20.643

Surface and Volume Properties
Accessible surface: 680.31	Positive charged surface: 425.078	Negative charged surface: 255.232	Volume: 368.625
Hydrophobic surface: 603.267	Hydrophilic surface: 77.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.