MMsINC Database Search


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MMsINC code: MMs01249783

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NCc1nc2c(n1CCCCC)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5218 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.00386	SlogP: 4.6893	Reactive groups: 0

Topological Properties
Globularity: 0.146964	Sterimol/B1: 2.10331	Sterimol/B2: 4.32132	Sterimol/B3: 4.3646
Sterimol/B4: 10.3039	Sterimol/L: 15.8968

Surface and Volume Properties
Accessible surface: 608.39	Positive charged surface: 377.354	Negative charged surface: 231.037	Volume: 333.625
Hydrophobic surface: 516.743	Hydrophilic surface: 91.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.