MMsINC Database Search


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MMsINC code: MMs01210315

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(NC(C)C)N1CCn2c(ccc2)C1c1ccccc1

InChI:

InChI=1/C17H21N3O/c1-13(2)18-17(21)20-12-11-19-10-6-9-15(19)16(20)14-7-4-3-5-8-14/h3-10,13,16H,11-12H2,1-2H3,(H,18,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6849 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.32755	SlogP: 3.373	Reactive groups: 0

Topological Properties
Globularity: 0.163476	Sterimol/B1: 2.47837	Sterimol/B2: 5.20202	Sterimol/B3: 5.78438
Sterimol/B4: 5.97976	Sterimol/L: 13.8655

Surface and Volume Properties
Accessible surface: 524.511	Positive charged surface: 359.334	Negative charged surface: 165.177	Volume: 289.5
Hydrophobic surface: 446.704	Hydrophilic surface: 77.807

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