MMsINC Database Search


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MMsINC code: MMs02675123

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C)N(C(Cc1ccccc1)C)C

InChI:

InChI=1/C18H22N2O/c1-14-9-7-8-12-17(14)19-18(21)20(3)15(2)13-16-10-5-4-6-11-16/h4-12,15H,13H2,1-3H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3293 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.63925	SlogP: 4.08989	Reactive groups: 0

Topological Properties
Globularity: 0.252004	Sterimol/B1: 2.01439	Sterimol/B2: 5.23304	Sterimol/B3: 5.7998
Sterimol/B4: 6.75429	Sterimol/L: 13.0023

Surface and Volume Properties
Accessible surface: 535.238	Positive charged surface: 335.321	Negative charged surface: 199.917	Volume: 299.75
Hydrophobic surface: 499.579	Hydrophilic surface: 35.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.