MMsINC Database Search


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MMsINC code: MMs00974200

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃O₂

SMILES:

Clc1cc(OC)c(NC2N(C(=O)c3c2cccc3)c2ncc(Cl)cc2)cc1C

InChI:

InChI=1/C21H17Cl2N3O2/c1-12-9-17(18(28-2)10-16(12)23)25-20-14-5-3-4-6-15(14)21(27)26(20)19-8-7-13(22)11-24-19/h3-11,20,25H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.179 kcal/mol

Physical Properties
Molecular Weight: 414.292 g/mol	logS: -5.57536	SlogP: 5.57202	Reactive groups: 0

Topological Properties
Globularity: 0.317651	Sterimol/B1: 2.11331	Sterimol/B2: 4.08383	Sterimol/B3: 8.84595
Sterimol/B4: 8.89212	Sterimol/L: 14.9464

Surface and Volume Properties
Accessible surface: 633.567	Positive charged surface: 339.379	Negative charged surface: 294.188	Volume: 364.625
Hydrophobic surface: 564.838	Hydrophilic surface: 68.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.