MMsINC Database Search


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MMsINC code: MMs02263355

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(Cc1ccccc1)CC(NCC#N)c1ccccc1

InChI:

InChI=1/C17H18N2O/c18-11-12-19-17(16-9-5-2-6-10-16)14-20-13-15-7-3-1-4-8-15/h1-10,17,19H,12-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.671 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.41329	SlogP: 3.41958	Reactive groups: 0

Topological Properties
Globularity: 0.0987276	Sterimol/B1: 3.16962	Sterimol/B2: 3.81319	Sterimol/B3: 4.07501
Sterimol/B4: 6.75289	Sterimol/L: 16.1881

Surface and Volume Properties
Accessible surface: 559.249	Positive charged surface: 340.534	Negative charged surface: 218.715	Volume: 281.25
Hydrophobic surface: 451.55	Hydrophilic surface: 107.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.