MMsINC Database Search


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MMsINC code: MMs01221913

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

[nH]1c2c(nc1CN1CCC(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C20H23N3/c1-2-6-16(7-3-1)14-17-10-12-23(13-11-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7908 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -4.27938	SlogP: 4.28397	Reactive groups: 0

Topological Properties
Globularity: 0.0782946	Sterimol/B1: 2.58572	Sterimol/B2: 2.98923	Sterimol/B3: 4.13594
Sterimol/B4: 7.95808	Sterimol/L: 16.5572

Surface and Volume Properties
Accessible surface: 582.85	Positive charged surface: 386.573	Negative charged surface: 196.277	Volume: 318.25
Hydrophobic surface: 533.59	Hydrophilic surface: 49.26

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01221914
ENAMINE-ZINC00018945