MMsINC Database Search


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MMsINC code: MMs00995535

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1CCNC(=O)c1occc1)cccc2

InChI:

InChI=1/C21H17Cl2N3O2/c22-15-8-7-14(16(23)12-15)13-26-18-5-2-1-4-17(18)25-20(26)9-10-24-21(27)19-6-3-11-28-19/h1-8,11-12H,9-10,13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.426 kcal/mol

Physical Properties
Molecular Weight: 414.292 g/mol	logS: -6.49396	SlogP: 5.22327	Reactive groups: 0

Topological Properties
Globularity: 0.0613448	Sterimol/B1: 2.19241	Sterimol/B2: 2.9766	Sterimol/B3: 4.20884
Sterimol/B4: 11.0269	Sterimol/L: 17.461

Surface and Volume Properties
Accessible surface: 647.345	Positive charged surface: 302.795	Negative charged surface: 344.549	Volume: 365.5
Hydrophobic surface: 558.138	Hydrophilic surface: 89.207

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: 1

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Ions/Tautomers related molecules: no related molecules available.