MMsINC Database Search


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MMsINC code: MMs01519660

Type: Neutral
Formula: C₁₇H₂₁Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1C1(NC(=O)N(CC(=O)NC(C(C)C)C)C1=O)C

InChI:

InChI=1/C17H21Cl2N3O3/c1-9(2)10(3)20-14(23)8-22-15(24)17(4,21-16(22)25)12-6-5-11(18)7-13(12)19/h5-7,9-10H,8H2,1-4H3,(H,20,23)(H,21,25)/t10-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5134 kcal/mol

Physical Properties
Molecular Weight: 386.279 g/mol	logS: -4.82871	SlogP: 3.2326	Reactive groups: 0

Topological Properties
Globularity: 0.136364	Sterimol/B1: 2.9042	Sterimol/B2: 4.64482	Sterimol/B3: 5.86549
Sterimol/B4: 6.53459	Sterimol/L: 14.8641

Surface and Volume Properties
Accessible surface: 615.151	Positive charged surface: 326.301	Negative charged surface: 288.85	Volume: 339.75
Hydrophobic surface: 430.715	Hydrophilic surface: 184.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.