MMsINC Database Search


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MMsINC code: MMs01024612

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCc2oc(cc2)C)c1C(O)=O

InChI:

InChI=1/C23H21ClN2O3/c1-15-6-11-18(29-15)12-25-13-20-19-4-2-3-5-21(19)26(22(20)23(27)28)14-16-7-9-17(24)10-8-16/h2-11,25H,12-14H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.025 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -5.76666	SlogP: 6.03162	Reactive groups: 0

Topological Properties
Globularity: 0.0651823	Sterimol/B1: 2.98461	Sterimol/B2: 4.66666	Sterimol/B3: 5.57911
Sterimol/B4: 5.79791	Sterimol/L: 19.8532

Surface and Volume Properties
Accessible surface: 680.697	Positive charged surface: 360.434	Negative charged surface: 315.972	Volume: 381.375
Hydrophobic surface: 568.808	Hydrophilic surface: 111.889

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.