MMsINC Database Search


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MMsINC code: MMs01016307

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCc1nc2c(n1CCCCCC)cccc2)c1ccccc1

InChI:

InChI=1/C21H25N3O/c1-2-3-4-10-15-24-19-14-9-8-13-18(19)23-20(24)16-22-21(25)17-11-6-5-7-12-17/h5-9,11-14H,2-4,10,15-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.478 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.51908	SlogP: 5.0794	Reactive groups: 0

Topological Properties
Globularity: 0.152333	Sterimol/B1: 2.37724	Sterimol/B2: 3.81709	Sterimol/B3: 4.76731
Sterimol/B4: 9.87648	Sterimol/L: 15.7554

Surface and Volume Properties
Accessible surface: 641.196	Positive charged surface: 405.563	Negative charged surface: 235.633	Volume: 352.25
Hydrophobic surface: 547.893	Hydrophilic surface: 93.303

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.