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MMsINC code: MMs01355877

Type: Neutral
Formula: C₂₀H₃₁N₃O

SMILES:

O=C(NC1CCCC1)C(N1CCN(CC1)c1cccc(C)c1C)C

InChI:

InChI=1/C20H31N3O/c1-15-7-6-10-19(16(15)2)23-13-11-22(12-14-23)17(3)20(24)21-18-8-4-5-9-18/h6-7,10,17-18H,4-5,8-9,11-14H2,1-3H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.505 kcal/mol

Physical Properties
Molecular Weight: 329.488 g/mol	logS: -3.44911	SlogP: 2.87274	Reactive groups: 0

Topological Properties
Globularity: 0.0738841	Sterimol/B1: 2.91058	Sterimol/B2: 2.91787	Sterimol/B3: 5.56771
Sterimol/B4: 5.76309	Sterimol/L: 18.6921

Surface and Volume Properties
Accessible surface: 619.064	Positive charged surface: 451.318	Negative charged surface: 167.747	Volume: 353
Hydrophobic surface: 558.552	Hydrophilic surface: 60.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01355878
ENAMINE-ZINC03295981