MMsINC Database Search


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MMsINC code: MMs00849365

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

Oc1ccccc1-c1nc(N2CC(CCC2)C)c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O/c1-14-7-6-12-23(13-14)20-15-8-2-4-10-17(15)21-19(22-20)16-9-3-5-11-18(16)24/h2-5,8-11,14,24H,6-7,12-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.585 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.65272	SlogP: 4.2387	Reactive groups: 0

Topological Properties
Globularity: 0.110299	Sterimol/B1: 2.42621	Sterimol/B2: 3.99868	Sterimol/B3: 6.07878
Sterimol/B4: 8.96991	Sterimol/L: 14.3322

Surface and Volume Properties
Accessible surface: 573.859	Positive charged surface: 374.788	Negative charged surface: 188.854	Volume: 319.625
Hydrophobic surface: 486.924	Hydrophilic surface: 86.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.