MMsINC Database Search


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MMsINC code: MMs03452258

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

o1c(c(nc1N1CCCCC1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H20N2O/c1-4-10-16(11-5-1)18-19(17-12-6-2-7-13-17)23-20(21-18)22-14-8-3-9-15-22/h1-2,4-7,10-13H,3,8-9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1817 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -6.27307	SlogP: 4.9989	Reactive groups: 0

Topological Properties
Globularity: 0.0650451	Sterimol/B1: 2.6664	Sterimol/B2: 3.12651	Sterimol/B3: 3.46134
Sterimol/B4: 9.10452	Sterimol/L: 14.7513

Surface and Volume Properties
Accessible surface: 566.91	Positive charged surface: 387.739	Negative charged surface: 179.171	Volume: 312.75
Hydrophobic surface: 535.28	Hydrophilic surface: 31.63

Pharmacophoric Properties
Hydrogen bond donors: 0	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.