MMsINC Database Search


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MMsINC code: MMs01025039

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C21H23ClN2O2/c1-3-24-19-12-14(2)4-9-17(19)18(20(24)21(25)26)13-23-11-10-15-5-7-16(22)8-6-15/h4-9,12,23H,3,10-11,13H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6559 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.7964	SlogP: 5.18629	Reactive groups: 0

Topological Properties
Globularity: 0.0293231	Sterimol/B1: 2.6168	Sterimol/B2: 3.51485	Sterimol/B3: 3.69353
Sterimol/B4: 8.28522	Sterimol/L: 18.9892

Surface and Volume Properties
Accessible surface: 656.17	Positive charged surface: 385.652	Negative charged surface: 266.145	Volume: 360.5
Hydrophobic surface: 541.158	Hydrophilic surface: 115.012

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.