MMsINC Database Search


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MMsINC code: MMs01038491

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCCCC)-c1ccccc1C

InChI:

InChI=1/C16H21N3O2/c1-3-4-11-17-14(20)9-10-15-18-16(19-21-15)13-8-6-5-7-12(13)2/h5-8H,3-4,9-11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4099 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -4.79137	SlogP: 2.89389	Reactive groups: 0

Topological Properties
Globularity: 0.0358605	Sterimol/B1: 2.46845	Sterimol/B2: 4.09519	Sterimol/B3: 4.50923
Sterimol/B4: 4.79451	Sterimol/L: 20.0037

Surface and Volume Properties
Accessible surface: 585.126	Positive charged surface: 396.309	Negative charged surface: 188.817	Volume: 290.625
Hydrophobic surface: 477.547	Hydrophilic surface: 107.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.