MMsINC Database Search


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MMsINC code: MMs01381206

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O

SMILES:

Clc1ccccc1CNC(=O)CN(Cc1ccc(Cl)cc1)C

InChI:

InChI=1/C17H18Cl2N2O/c1-21(11-13-6-8-15(18)9-7-13)12-17(22)20-10-14-4-2-3-5-16(14)19/h2-9H,10-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1397 kcal/mol

Physical Properties
Molecular Weight: 337.25 g/mol	logS: -4.66538	SlogP: 4.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0403608	Sterimol/B1: 2.16039	Sterimol/B2: 3.24827	Sterimol/B3: 3.73607
Sterimol/B4: 6.18939	Sterimol/L: 19.533

Surface and Volume Properties
Accessible surface: 593.475	Positive charged surface: 315.226	Negative charged surface: 278.249	Volume: 314.5
Hydrophobic surface: 544.398	Hydrophilic surface: 49.077

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

MMs01381207
ENAMINE-ZINC03338090