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MMsINC code: MMs00787027

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1cc2CCCc2cc1

InChI:

InChI=1/C20H23N3O2/c24-20(15-25-18-8-7-16-4-3-5-17(16)14-18)23-12-10-22(11-13-23)19-6-1-2-9-21-19/h1-2,6-9,14H,3-5,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.622 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.78657	SlogP: 2.29784	Reactive groups: 0

Topological Properties
Globularity: 0.0359222	Sterimol/B1: 2.44358	Sterimol/B2: 3.63739	Sterimol/B3: 3.9973
Sterimol/B4: 6.68308	Sterimol/L: 20.0534

Surface and Volume Properties
Accessible surface: 617.982	Positive charged surface: 446.397	Negative charged surface: 171.585	Volume: 334.125
Hydrophobic surface: 554.431	Hydrophilic surface: 63.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.