MMsINC Database Search


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MMsINC code: MMs02676837

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(NC(C)c1ccccc1)NC(Cc1ccccc1)C

InChI:

InChI=1/C18H22N2O/c1-14(13-16-9-5-3-6-10-16)19-18(21)20-15(2)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H2,19,20,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.877 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.85602	SlogP: 3.77347	Reactive groups: 1

Topological Properties
Globularity: 0.118192	Sterimol/B1: 2.03281	Sterimol/B2: 3.508	Sterimol/B3: 4.52053
Sterimol/B4: 8.58754	Sterimol/L: 15.25

Surface and Volume Properties
Accessible surface: 564.854	Positive charged surface: 340.103	Negative charged surface: 224.751	Volume: 303.375
Hydrophobic surface: 489.07	Hydrophilic surface: 75.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.