MMsINC Database Search


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MMsINC code: MMs00657521

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)Nc1ccccc1OCC)-c1ccncc1

InChI:

InChI=1/C23H18ClN3O2/c1-2-29-21-9-4-3-8-19(21)27-23(28)17-14-20(15-10-12-25-13-11-15)26-22-16(17)6-5-7-18(22)24/h3-14H,2H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.986 kcal/mol

Physical Properties
Molecular Weight: 403.869 g/mol	logS: -6.19233	SlogP: 5.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0429604	Sterimol/B1: 2.37695	Sterimol/B2: 3.43641	Sterimol/B3: 4.57283
Sterimol/B4: 9.89119	Sterimol/L: 15.9736

Surface and Volume Properties
Accessible surface: 663.14	Positive charged surface: 380.411	Negative charged surface: 271.351	Volume: 372.375
Hydrophobic surface: 576.905	Hydrophilic surface: 86.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.