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MMsINC code: MMs02650871

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O(CC)c1cc(ccc1O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H23N3O2/c1-2-23-17-13-15(6-7-16(17)22)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13,22H,2,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.247 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.19568	SlogP: 2.7745	Reactive groups: 0

Topological Properties
Globularity: 0.109442	Sterimol/B1: 2.46472	Sterimol/B2: 2.94736	Sterimol/B3: 5.09097
Sterimol/B4: 7.92692	Sterimol/L: 16.9423

Surface and Volume Properties
Accessible surface: 589.919	Positive charged surface: 448.983	Negative charged surface: 140.936	Volume: 314.375
Hydrophobic surface: 485.135	Hydrophilic surface: 104.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02650872
PUBCHEM-ZINC00291961