MMsINC Database Search


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MMsINC code: MMs00852785

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H23N3O/c1-22-16-17(19-9-5-6-10-20(19)22)15-21(25)24-13-11-23(12-14-24)18-7-3-2-4-8-18/h2-10,16H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.293 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.54099	SlogP: 3.42877	Reactive groups: 0

Topological Properties
Globularity: 0.0614378	Sterimol/B1: 2.21825	Sterimol/B2: 3.23309	Sterimol/B3: 4.07817
Sterimol/B4: 7.77577	Sterimol/L: 18.6725

Surface and Volume Properties
Accessible surface: 610.115	Positive charged surface: 414.986	Negative charged surface: 191.764	Volume: 341.75
Hydrophobic surface: 560.991	Hydrophilic surface: 49.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.