MMsINC Database Search


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MMsINC code: MMs00717280

Type: Neutral
Formula: C₂₅H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C25H16ClN3O/c26-17-12-10-16(11-13-17)24-15-20(18-5-1-2-7-22(18)28-24)25(30)29-23-9-3-8-21-19(23)6-4-14-27-21/h1-15H,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.623 kcal/mol

Physical Properties
Molecular Weight: 409.876 g/mol	logS: -7.66142	SlogP: 6.3557	Reactive groups: 0

Topological Properties
Globularity: 0.0258292	Sterimol/B1: 2.48393	Sterimol/B2: 2.69383	Sterimol/B3: 3.6509
Sterimol/B4: 12.2771	Sterimol/L: 16.1103

Surface and Volume Properties
Accessible surface: 652.133	Positive charged surface: 311.464	Negative charged surface: 325.608	Volume: 379.125
Hydrophobic surface: 590.81	Hydrophilic surface: 61.323

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: 0

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Ions/Tautomers related molecules: no related molecules available.