MMsINC Database Search


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MMsINC code: MMs02161633

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CCCC=C

InChI:

InChI=1/C20H20N2O/c1-2-3-9-14-22-18-13-8-7-12-17(18)20(21-15-19(22)23)16-10-5-4-6-11-16/h2,4-8,10-13H,1,3,9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.444 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.00422	SlogP: 3.8368	Reactive groups: 0

Topological Properties
Globularity: 0.300693	Sterimol/B1: 2.5602	Sterimol/B2: 3.71209	Sterimol/B3: 6.18865
Sterimol/B4: 7.86932	Sterimol/L: 13.4398

Surface and Volume Properties
Accessible surface: 567.898	Positive charged surface: 340.578	Negative charged surface: 227.32	Volume: 315.375
Hydrophobic surface: 473.707	Hydrophilic surface: 94.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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.