MMsINC Database Search


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MMsINC code: MMs00630113

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H18N2O2/c1-13-6-5-7-14(10-13)22-19(23)11-16(20(22)24)17-12-21(2)18-9-4-3-8-15(17)18/h3-10,12,16H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9298 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.26081	SlogP: 3.89302	Reactive groups: 0

Topological Properties
Globularity: 0.0745368	Sterimol/B1: 3.00392	Sterimol/B2: 3.15975	Sterimol/B3: 4.54634
Sterimol/B4: 6.26634	Sterimol/L: 16.2189

Surface and Volume Properties
Accessible surface: 575.202	Positive charged surface: 330.91	Negative charged surface: 238.325	Volume: 312.125
Hydrophobic surface: 499.05	Hydrophilic surface: 76.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.