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MMsINC code: MMs00206258

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC=C2)c1NC1CCCC1

InChI:

InChI=1/C20H23N3O2/c1-24-15-10-11-17(25-2)16(13-15)19-20(21-14-7-3-4-8-14)23-12-6-5-9-18(23)22-19/h5-6,9-14,21H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.592 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.1753	SlogP: 4.4193	Reactive groups: 0

Topological Properties
Globularity: 0.0357671	Sterimol/B1: 2.56636	Sterimol/B2: 3.26105	Sterimol/B3: 3.46285
Sterimol/B4: 10.1148	Sterimol/L: 13.3655

Surface and Volume Properties
Accessible surface: 601.628	Positive charged surface: 438.201	Negative charged surface: 163.426	Volume: 332.75
Hydrophobic surface: 576.287	Hydrophilic surface: 25.341

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.