MMsINC Database Search


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MMsINC code: MMs00456369

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C(NC(=O)c2occc2)C)ccc1

InChI:

InChI=1/C18H20ClN3O3/c1-13(20-17(23)16-6-3-11-25-16)18(24)22-9-7-21(8-10-22)15-5-2-4-14(19)12-15/h2-6,11-13H,7-10H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.695 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -4.28125	SlogP: 2.4001	Reactive groups: 0

Topological Properties
Globularity: 0.101319	Sterimol/B1: 2.0412	Sterimol/B2: 3.60586	Sterimol/B3: 4.73501
Sterimol/B4: 7.87274	Sterimol/L: 18.0753

Surface and Volume Properties
Accessible surface: 612.81	Positive charged surface: 339.05	Negative charged surface: 273.76	Volume: 332.125
Hydrophobic surface: 502.418	Hydrophilic surface: 110.392

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.