MMsINC Database Search


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MMsINC code: MMs03236608

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(NCCCC)c1nc(cc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-2-3-14-23-22(25)21-16-19(17-10-6-4-7-11-17)15-20(24-21)18-12-8-5-9-13-18/h4-13,15-16H,2-3,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1159 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -6.29155	SlogP: 4.9455	Reactive groups: 0

Topological Properties
Globularity: 0.00751738	Sterimol/B1: 2.37491	Sterimol/B2: 2.37565	Sterimol/B3: 5.59422
Sterimol/B4: 8.52	Sterimol/L: 18.3954

Surface and Volume Properties
Accessible surface: 637.989	Positive charged surface: 363.774	Negative charged surface: 257.776	Volume: 346.25
Hydrophobic surface: 551.595	Hydrophilic surface: 86.394

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.