MMsINC Database Search


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MMsINC code: MMs01253652

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1c(cccc1C)CC)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H20N2O/c1-4-15-9-7-8-13(2)19(15)22-20(23)17-12-14(3)21-18-11-6-5-10-16(17)18/h5-12H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.396 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.09296	SlogP: 4.66631	Reactive groups: 0

Topological Properties
Globularity: 0.108229	Sterimol/B1: 2.10066	Sterimol/B2: 3.45471	Sterimol/B3: 5.69564
Sterimol/B4: 7.13734	Sterimol/L: 14.7568

Surface and Volume Properties
Accessible surface: 561.807	Positive charged surface: 328.684	Negative charged surface: 227.164	Volume: 311.125
Hydrophobic surface: 507.891	Hydrophilic surface: 53.916

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.