MMsINC Database Search


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MMsINC code: MMs00471489

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(Nc1ccccc1C)CNC1=NC(Cc2c1cccc2)(C)C

InChI:

InChI=1/C20H23N3O/c1-14-8-4-7-11-17(14)22-18(24)13-21-19-16-10-6-5-9-15(16)12-20(2,3)23-19/h4-11H,12-13H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4205 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.62097	SlogP: 3.30459	Reactive groups: 0

Topological Properties
Globularity: 0.0377678	Sterimol/B1: 2.55064	Sterimol/B2: 3.15227	Sterimol/B3: 4.17294
Sterimol/B4: 7.783	Sterimol/L: 16.8675

Surface and Volume Properties
Accessible surface: 609.024	Positive charged surface: 388.283	Negative charged surface: 220.742	Volume: 328.375
Hydrophobic surface: 519.64	Hydrophilic surface: 89.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.