MMsINC Database Search


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MMsINC code: MMs01120538

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1ccccc1C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H18N2O/c1-21-16-9-5-3-7-14(16)17-18-13(10-11-19-17)12-6-2-4-8-15(12)20-18/h2-9,17,19-20H,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1364 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.57035	SlogP: 3.50707	Reactive groups: 0

Topological Properties
Globularity: 0.169471	Sterimol/B1: 2.39461	Sterimol/B2: 2.68439	Sterimol/B3: 6.08523
Sterimol/B4: 7.91543	Sterimol/L: 13.4571

Surface and Volume Properties
Accessible surface: 507.78	Positive charged surface: 346.526	Negative charged surface: 156.118	Volume: 281.375
Hydrophobic surface: 480.994	Hydrophilic surface: 26.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01120539
COMGENEX-ZINC00187508