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MMsINC code: MMs03397465

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

OC(CN1CCc2n(cnc2C1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H21N3O/c1-12-3-5-13(6-4-12)16(20)10-19-8-7-15-14(9-19)17-11-18(15)2/h3-6,11,16,20H,7-10H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7746 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.28355	SlogP: 2.54129	Reactive groups: 0

Topological Properties
Globularity: 0.0405198	Sterimol/B1: 3.01157	Sterimol/B2: 3.74237	Sterimol/B3: 3.89523
Sterimol/B4: 4.2535	Sterimol/L: 17.4579

Surface and Volume Properties
Accessible surface: 535.393	Positive charged surface: 398.752	Negative charged surface: 136.641	Volume: 280.25
Hydrophobic surface: 466.82	Hydrophilic surface: 68.573

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

MMs03397466
PUBCHEM-ZINC05818298