MMsINC Database Search


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MMsINC code: MMs00968397

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O(CC)c1ccccc1Nc1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C20H20N2O/c1-2-23-19-13-6-5-11-18(19)22-20-14-8-3-4-10-16(14)21-17-12-7-9-15(17)20/h3-6,8,10-11,13H,2,7,9,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.89 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.54492	SlogP: 4.86574	Reactive groups: 0

Topological Properties
Globularity: 0.209091	Sterimol/B1: 2.30024	Sterimol/B2: 5.04204	Sterimol/B3: 6.69769
Sterimol/B4: 7.14379	Sterimol/L: 14.1332

Surface and Volume Properties
Accessible surface: 571.171	Positive charged surface: 382.604	Negative charged surface: 186.041	Volume: 308
Hydrophobic surface: 513.389	Hydrophilic surface: 57.782

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.