MMsINC Database Search


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MMsINC code: MMs01326804

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(nc3c2cccc3)-c2occc2)ccc1OC

InChI:

InChI=1/C21H15ClN2O3/c1-26-19-9-8-13(11-16(19)22)23-21(25)15-12-18(20-7-4-10-27-20)24-17-6-3-2-5-14(15)17/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.831 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -6.69071	SlogP: 5.4091	Reactive groups: 0

Topological Properties
Globularity: 0.0180549	Sterimol/B1: 2.55221	Sterimol/B2: 4.30492	Sterimol/B3: 5.97803
Sterimol/B4: 7.41223	Sterimol/L: 17.6299

Surface and Volume Properties
Accessible surface: 622.673	Positive charged surface: 328.901	Negative charged surface: 288.771	Volume: 340.125
Hydrophobic surface: 564.669	Hydrophilic surface: 58.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.