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MMsINC code: MMs00904303

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1)C)CC

InChI:

InChI=1/C20H23N3O2/c1-3-25-11-5-10-21-20(24)16-8-9-19-18(13-16)22-14-23(19)17-7-4-6-15(2)12-17/h4,6-9,12-14H,3,5,10-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7696 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.81412	SlogP: 3.49032	Reactive groups: 0

Topological Properties
Globularity: 0.0222153	Sterimol/B1: 2.36489	Sterimol/B2: 3.59159	Sterimol/B3: 3.74924
Sterimol/B4: 7.37425	Sterimol/L: 21.7905

Surface and Volume Properties
Accessible surface: 656.395	Positive charged surface: 443.948	Negative charged surface: 212.447	Volume: 342.5
Hydrophobic surface: 553.528	Hydrophilic surface: 102.867

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.