MMsINC Database Search


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MMsINC code: MMs01801911

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(N2CCCc3c2cccc3)c2c(n1)cccc2

InChI:

InChI=1/C23H19N3O/c27-21-14-6-3-11-18(21)22-24-19-12-4-2-10-17(19)23(25-22)26-15-7-9-16-8-1-5-13-20(16)26/h1-6,8,10-14,27H,7,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3288 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.9063	SlogP: 5.08667	Reactive groups: 0

Topological Properties
Globularity: 0.18914	Sterimol/B1: 2.7411	Sterimol/B2: 4.27418	Sterimol/B3: 7.24838
Sterimol/B4: 8.48761	Sterimol/L: 14.5611

Surface and Volume Properties
Accessible surface: 600.424	Positive charged surface: 361.509	Negative charged surface: 231.645	Volume: 345
Hydrophobic surface: 539.099	Hydrophilic surface: 61.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.