MMsINC Database Search


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MMsINC code: MMs01855691

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1cc(C(CC(=O)N2CCN(CC2)C=O)c2ccccc2)c(O)cc1

InChI:

InChI=1/C20H21ClN2O3/c21-16-6-7-19(25)18(12-16)17(15-4-2-1-3-5-15)13-20(26)23-10-8-22(14-24)9-11-23/h1-7,12,14,17,25H,8-11,13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3296 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -3.49491	SlogP: 2.8682	Reactive groups: 0

Topological Properties
Globularity: 0.157531	Sterimol/B1: 2.23843	Sterimol/B2: 4.05268	Sterimol/B3: 5.59051
Sterimol/B4: 9.11537	Sterimol/L: 14.9268

Surface and Volume Properties
Accessible surface: 616.566	Positive charged surface: 378.512	Negative charged surface: 238.054	Volume: 349.25
Hydrophobic surface: 508.053	Hydrophilic surface: 108.513

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.