MMsINC Database Search


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MMsINC code: MMs01854172

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(Nc2ccc(cc2)C)c2oc3c(c2n1)cccc3

InChI:

InChI=1/C23H16ClN3O/c1-14-6-12-17(13-7-14)25-23-21-20(18-4-2-3-5-19(18)28-21)26-22(27-23)15-8-10-16(24)11-9-15/h2-13H,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8767 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -9.374	SlogP: 6.74842	Reactive groups: 0

Topological Properties
Globularity: 0.0160914	Sterimol/B1: 2.67889	Sterimol/B2: 2.98158	Sterimol/B3: 3.61283
Sterimol/B4: 10.3076	Sterimol/L: 16.8069

Surface and Volume Properties
Accessible surface: 635.699	Positive charged surface: 327.54	Negative charged surface: 298.825	Volume: 359.125
Hydrophobic surface: 576.631	Hydrophilic surface: 59.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.