MMsINC Database Search


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MMsINC code: MMs01301668

Type: Neutral
Formula: C₁₈H₂₁ClN₃O₃+

SMILES:

Clc1ccccc1NC(=O)C[N+]1(CCN(CC1)C(=O)c1occc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.993 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -3.82366	SlogP: 2.4741	Reactive groups: 0

Topological Properties
Globularity: 0.12747	Sterimol/B1: 2.29563	Sterimol/B2: 3.92994	Sterimol/B3: 4.49304
Sterimol/B4: 8.59214	Sterimol/L: 15.5147

Surface and Volume Properties
Accessible surface: 595.822	Positive charged surface: 361.323	Negative charged surface: 234.499	Volume: 328.5
Hydrophobic surface: 511.532	Hydrophilic surface: 84.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.