MMsINC Database Search


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MMsINC code: MMs03163024

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccccc1C(CC(=O)NC(C)C)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C20H23N3O2/c1-14(2)22-20(24)12-16(15-8-4-5-9-18(15)25-3)17-13-21-19-10-6-7-11-23(17)19/h4-11,13-14,16H,12H2,1-3H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6806 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.20542	SlogP: 3.4358	Reactive groups: 0

Topological Properties
Globularity: 0.225741	Sterimol/B1: 2.2347	Sterimol/B2: 4.91926	Sterimol/B3: 4.95892
Sterimol/B4: 9.38642	Sterimol/L: 15.1071

Surface and Volume Properties
Accessible surface: 611.727	Positive charged surface: 420.176	Negative charged surface: 191.551	Volume: 339.875
Hydrophobic surface: 520.57	Hydrophilic surface: 91.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.