MMsINC Database Search


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MMsINC code: MMs01809496

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1ccc(cc1)CCCC

InChI:

InChI=1/C20H20N2O/c1-2-3-6-15-9-11-16(12-10-15)20(23)22-18-13-17-7-4-5-8-19(17)21-14-18/h4-5,7-14H,2-3,6H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8255 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.96299	SlogP: 4.82967	Reactive groups: 0

Topological Properties
Globularity: 0.0247241	Sterimol/B1: 2.37048	Sterimol/B2: 3.70682	Sterimol/B3: 4.55127
Sterimol/B4: 4.61399	Sterimol/L: 20.6275

Surface and Volume Properties
Accessible surface: 598.58	Positive charged surface: 373.639	Negative charged surface: 219.384	Volume: 312.5
Hydrophobic surface: 516.085	Hydrophilic surface: 82.495

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.