MMsINC Database Search


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MMsINC code: MMs02294995

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C1Nc2c(-c3[nH]c4c(c3C1)cccc4CC)cccc2

InChI:

InChI=1/C18H16N2O/c1-2-11-6-5-8-12-14-10-16(21)19-15-9-4-3-7-13(15)18(14)20-17(11)12/h3-9,20H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4027 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -5.13161	SlogP: 3.89184	Reactive groups: 0

Topological Properties
Globularity: 0.0823107	Sterimol/B1: 2.0695	Sterimol/B2: 2.61135	Sterimol/B3: 4.21889
Sterimol/B4: 7.13615	Sterimol/L: 13.4875

Surface and Volume Properties
Accessible surface: 495.782	Positive charged surface: 290.516	Negative charged surface: 200.701	Volume: 272.5
Hydrophobic surface: 393.857	Hydrophilic surface: 101.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.