MMsINC Database Search


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MMsINC code: MMs01024615

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCCc2occc2)c1C(O)=O

InChI:

InChI=1/C23H21ClN2O3/c24-17-9-7-16(8-10-17)15-26-21-6-2-1-5-19(21)20(22(26)23(27)28)14-25-12-11-18-4-3-13-29-18/h1-10,13,25H,11-12,14-15H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6418 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -5.51474	SlogP: 5.49927	Reactive groups: 0

Topological Properties
Globularity: 0.0490279	Sterimol/B1: 2.44967	Sterimol/B2: 4.07166	Sterimol/B3: 4.18872
Sterimol/B4: 8.9908	Sterimol/L: 19.7255

Surface and Volume Properties
Accessible surface: 678.305	Positive charged surface: 355.812	Negative charged surface: 317.778	Volume: 383
Hydrophobic surface: 572.356	Hydrophilic surface: 105.949

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.