MMsINC Database Search


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MMsINC code: MMs02715661

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccccc1NC(=O)N

InChI:

InChI=1/C19H20ClN3O3/c20-14-7-5-13(6-8-14)19(26)9-11-23(12-10-19)17(24)15-3-1-2-4-16(15)22-18(21)25/h1-8,26H,9-12H2,(H3,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2915 kcal/mol

Physical Properties
Molecular Weight: 373.84 g/mol	logS: -4.42635	SlogP: 3.2659	Reactive groups: 0

Topological Properties
Globularity: 0.131943	Sterimol/B1: 2.53546	Sterimol/B2: 3.28062	Sterimol/B3: 5.40516
Sterimol/B4: 8.13445	Sterimol/L: 16.2655

Surface and Volume Properties
Accessible surface: 591.898	Positive charged surface: 334.487	Negative charged surface: 257.411	Volume: 335.5
Hydrophobic surface: 428.771	Hydrophilic surface: 163.127

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.