MMsINC Database Search


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MMsINC code: MMs02015623

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1cc(NC(=O)c2cc3CCCCc3cc2)ccc1

InChI:

InChI=1/C18H19NO2/c1-21-17-8-4-7-16(12-17)19-18(20)15-10-9-13-5-2-3-6-14(13)11-15/h4,7-12H,2-3,5-6H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6967 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -5.28149	SlogP: 3.82624	Reactive groups: 0

Topological Properties
Globularity: 0.0225844	Sterimol/B1: 2.44639	Sterimol/B2: 2.48381	Sterimol/B3: 3.57349
Sterimol/B4: 6.23643	Sterimol/L: 17.024

Surface and Volume Properties
Accessible surface: 537.814	Positive charged surface: 368.114	Negative charged surface: 169.7	Volume: 282.875
Hydrophobic surface: 488.698	Hydrophilic surface: 49.116

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.