MMsINC Database Search


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MMsINC code: MMs00599064

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1ccccc1CNc1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C20H23N3O/c24-20-9-5-4-6-15(20)13-21-16-10-11-19-18(12-16)22-14-23(19)17-7-2-1-3-8-17/h4-6,9-12,14,17,21,24H,1-3,7-8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2727 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.37214	SlogP: 5.2211	Reactive groups: 0

Topological Properties
Globularity: 0.0509859	Sterimol/B1: 2.51875	Sterimol/B2: 2.88689	Sterimol/B3: 4.36847
Sterimol/B4: 5.01181	Sterimol/L: 19.3384

Surface and Volume Properties
Accessible surface: 596.802	Positive charged surface: 401.849	Negative charged surface: 194.954	Volume: 327.375
Hydrophobic surface: 514.113	Hydrophilic surface: 82.689

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.