MMsINC Database Search


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MMsINC code: MMs02896079

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)N2CCc3c2cccc3)cc1

InChI:

InChI=1/C17H18N2O2/c1-2-21-15-9-7-14(8-10-15)18-17(20)19-12-11-13-5-3-4-6-16(13)19/h3-10H,2,11-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4096 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.70752	SlogP: 3.67987	Reactive groups: 0

Topological Properties
Globularity: 0.0130083	Sterimol/B1: 2.53097	Sterimol/B2: 2.75425	Sterimol/B3: 4.2148
Sterimol/B4: 5.49144	Sterimol/L: 17.4501

Surface and Volume Properties
Accessible surface: 550.952	Positive charged surface: 357.195	Negative charged surface: 193.757	Volume: 279.5
Hydrophobic surface: 488.841	Hydrophilic surface: 62.111

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.