MMsINC Database Search


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MMsINC code: MMs00713969

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCCCc1nc2c(n1CCC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C21H25N3O/c1-3-14-24-19-11-5-4-10-18(19)23-20(24)12-7-13-22-21(25)17-9-6-8-16(2)15-17/h4-6,8-11,15H,3,7,12-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2149 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.71058	SlogP: 4.38369	Reactive groups: 0

Topological Properties
Globularity: 0.077141	Sterimol/B1: 2.04442	Sterimol/B2: 4.21114	Sterimol/B3: 4.50178
Sterimol/B4: 8.72833	Sterimol/L: 19.4098

Surface and Volume Properties
Accessible surface: 649.42	Positive charged surface: 410.326	Negative charged surface: 239.094	Volume: 348.75
Hydrophobic surface: 558.318	Hydrophilic surface: 91.102

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.