MMsINC Database Search


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MMsINC code: MMs02680087

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C(N1CCc2c1cccc2)c1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C21H18N2O/c24-21(23-13-12-14-6-1-4-11-19(14)23)20-15-7-2-3-9-17(15)22-18-10-5-8-16(18)20/h1-4,6-7,9,11H,5,8,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.175 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -4.59488	SlogP: 3.92631	Reactive groups: 0

Topological Properties
Globularity: 0.35932	Sterimol/B1: 2.51918	Sterimol/B2: 5.78885	Sterimol/B3: 6.17529
Sterimol/B4: 7.63006	Sterimol/L: 11.7105

Surface and Volume Properties
Accessible surface: 531.202	Positive charged surface: 331.588	Negative charged surface: 197.128	Volume: 309.75
Hydrophobic surface: 487.416	Hydrophilic surface: 43.786

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.