MMsINC Database Search


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MMsINC code: MMs02197306

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(N(CC)CC)c1cc(nc2c1cccc2C)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-4-23(5-2)21(24)18-14-19(16-11-7-6-8-12-16)22-20-15(3)10-9-13-17(18)20/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8758 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.22363	SlogP: 4.69222	Reactive groups: 0

Topological Properties
Globularity: 0.111519	Sterimol/B1: 2.30769	Sterimol/B2: 5.93029	Sterimol/B3: 6.209
Sterimol/B4: 6.98326	Sterimol/L: 14.4023

Surface and Volume Properties
Accessible surface: 581.732	Positive charged surface: 341.434	Negative charged surface: 232.512	Volume: 332.375
Hydrophobic surface: 500.658	Hydrophilic surface: 81.074

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.