MMsINC Database Search


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MMsINC code: MMs00911128

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)N2CC(CC2)c2ccc(cc2)C)ccc1Cl

InChI:

InChI=1/C18H18Cl2N2O/c1-12-2-4-13(5-3-12)14-8-9-22(11-14)18(23)21-15-6-7-16(19)17(20)10-15/h2-7,10,14H,8-9,11H2,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.543 kcal/mol

Physical Properties
Molecular Weight: 349.261 g/mol	logS: -5.31924	SlogP: 5.32322	Reactive groups: 0

Topological Properties
Globularity: 0.0416541	Sterimol/B1: 3.23851	Sterimol/B2: 3.39688	Sterimol/B3: 3.84975
Sterimol/B4: 5.29116	Sterimol/L: 19.585

Surface and Volume Properties
Accessible surface: 598.8	Positive charged surface: 315.841	Negative charged surface: 282.96	Volume: 320.375
Hydrophobic surface: 559.11	Hydrophilic surface: 39.69

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

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Ions/Tautomers related molecules: no related molecules available.