MMsINC Database Search


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MMsINC code: MMs01823697

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(C/C(/Nc1cc(C)c(cc1)C)=C\C)c1cccnc1

InChI:

InChI=1/C18H20N2O/c1-4-16(11-18(21)15-6-5-9-19-12-15)20-17-8-7-13(2)14(3)10-17/h4-10,12,20H,11H2,1-3H3/b16-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5971 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.43094	SlogP: 4.28714	Reactive groups: 0

Topological Properties
Globularity: 0.170565	Sterimol/B1: 2.53266	Sterimol/B2: 2.74969	Sterimol/B3: 5.67692
Sterimol/B4: 8.46713	Sterimol/L: 14.7846

Surface and Volume Properties
Accessible surface: 552.725	Positive charged surface: 348.887	Negative charged surface: 203.838	Volume: 294.25
Hydrophobic surface: 484.617	Hydrophilic surface: 68.108

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.