MMsINC Database Search


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MMsINC code: MMs00149413

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O₂

SMILES:

Clc1cc(N2C(=O)C(N3CCN(CC3)c3cc(Cl)ccc3)CC2=O)ccc1

InChI:

InChI=1/C20H19Cl2N3O2/c21-14-3-1-5-16(11-14)23-7-9-24(10-8-23)18-13-19(26)25(20(18)27)17-6-2-4-15(22)12-17/h1-6,11-12,18H,7-10,13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.108 kcal/mol

Physical Properties
Molecular Weight: 404.297 g/mol	logS: -5.13611	SlogP: 3.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0864717	Sterimol/B1: 2.6046	Sterimol/B2: 4.01888	Sterimol/B3: 4.80363
Sterimol/B4: 6.96208	Sterimol/L: 18.5428

Surface and Volume Properties
Accessible surface: 623.139	Positive charged surface: 304.556	Negative charged surface: 318.583	Volume: 354.375
Hydrophobic surface: 548.827	Hydrophilic surface: 74.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.