MMsINC Database Search


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MMsINC code: MMs02669812

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1ccccc1CC)c1n(nc(c1)CCC)C

InChI:

InChI=1/C16H21N3O/c1-4-8-13-11-15(19(3)18-13)16(20)17-14-10-7-6-9-12(14)5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5756 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.54391	SlogP: 3.54644	Reactive groups: 0

Topological Properties
Globularity: 0.0352436	Sterimol/B1: 2.61286	Sterimol/B2: 3.36586	Sterimol/B3: 3.93102
Sterimol/B4: 6.98518	Sterimol/L: 16.4275

Surface and Volume Properties
Accessible surface: 553.266	Positive charged surface: 383.824	Negative charged surface: 169.442	Volume: 283.875
Hydrophobic surface: 466.113	Hydrophilic surface: 87.153

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.