MMsINC Database Search


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MMsINC code: MMs03410346

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1ccc(cc1)\C=C\c1nc2c(n1CN(CC)CC)cccc2

InChI:

InChI=1/C20H23N3O/c1-3-22(4-2)15-23-19-8-6-5-7-18(19)21-20(23)14-11-16-9-12-17(24)13-10-16/h5-14,24H,3-4,15H2,1-2H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7124 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.67355	SlogP: 4.478	Reactive groups: 0

Topological Properties
Globularity: 0.0841259	Sterimol/B1: 2.17896	Sterimol/B2: 2.9892	Sterimol/B3: 5.74127
Sterimol/B4: 8.6249	Sterimol/L: 16.2497

Surface and Volume Properties
Accessible surface: 598.098	Positive charged surface: 367.185	Negative charged surface: 230.913	Volume: 332.75
Hydrophobic surface: 477.197	Hydrophilic surface: 120.901

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.