MMsINC Database Search


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MMsINC code: MMs03432108

Type: Neutral
Formula: C₁₆H₁₉ClN₂O

SMILES:

ClC1=CNC(=O)C(N(C)C)=C1Cc1cc(cc(c1)C)C

InChI:

InChI=1/C16H19ClN2O/c1-10-5-11(2)7-12(6-10)8-13-14(17)9-18-16(20)15(13)19(3)4/h5-7,9H,8H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.5 kcal/mol

Physical Properties
Molecular Weight: 290.794 g/mol	logS: -4.27141	SlogP: 2.98051	Reactive groups: 0

Topological Properties
Globularity: 0.185989	Sterimol/B1: 2.10247	Sterimol/B2: 2.68929	Sterimol/B3: 4.48386
Sterimol/B4: 8.42682	Sterimol/L: 12.3677

Surface and Volume Properties
Accessible surface: 494.823	Positive charged surface: 313.494	Negative charged surface: 181.33	Volume: 282.75
Hydrophobic surface: 426.647	Hydrophilic surface: 68.176

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: no related molecules available.