MMsINC Database Search


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MMsINC code: MMs00978717

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccccc2)ccc1Cl

InChI:

InChI=1/C18H16Cl2N2O/c19-14-9-8-13(11-15(14)20)22-17(12-5-2-1-3-6-12)21-10-4-7-16(21)18(22)23/h1-3,5-6,8-9,11,16-17H,4,7,10H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.131 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.1973	SlogP: 4.5987	Reactive groups: 0

Topological Properties
Globularity: 0.185619	Sterimol/B1: 2.56145	Sterimol/B2: 3.17323	Sterimol/B3: 4.61309
Sterimol/B4: 8.68365	Sterimol/L: 13.6234

Surface and Volume Properties
Accessible surface: 521.533	Positive charged surface: 269.035	Negative charged surface: 252.497	Volume: 306.75
Hydrophobic surface: 485.842	Hydrophilic surface: 35.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.