MMsINC Database Search


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MMsINC code: MMs02139700

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1NC(=O)N1CCCC1c1cccnc1

InChI:

InChI=1/C16H15Cl2N3O/c17-12-5-6-14(13(18)9-12)20-16(22)21-8-2-4-15(21)11-3-1-7-19-10-11/h1,3,5-7,9-10,15H,2,4,8H2,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0057 kcal/mol

Physical Properties
Molecular Weight: 336.222 g/mol	logS: -3.85292	SlogP: 4.8529	Reactive groups: 0

Topological Properties
Globularity: 0.134112	Sterimol/B1: 2.48582	Sterimol/B2: 3.484	Sterimol/B3: 4.34664
Sterimol/B4: 8.07544	Sterimol/L: 14.185

Surface and Volume Properties
Accessible surface: 548.122	Positive charged surface: 295.416	Negative charged surface: 252.706	Volume: 295.75
Hydrophobic surface: 510.801	Hydrophilic surface: 37.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.