MMsINC Database Search


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MMsINC code: MMs00480313

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

OC(=O)c1ccc(nc1)N1CC(NCC1)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c20-16(21)13-6-7-15(18-10-13)19-9-8-17-14(11-19)12-4-2-1-3-5-12/h1-7,10,14,17H,8-9,11H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.409 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.01849	SlogP: 2.0262	Reactive groups: 0

Topological Properties
Globularity: 0.0759883	Sterimol/B1: 2.71225	Sterimol/B2: 3.55324	Sterimol/B3: 4.03521
Sterimol/B4: 7.1459	Sterimol/L: 15.648

Surface and Volume Properties
Accessible surface: 517.424	Positive charged surface: 342.231	Negative charged surface: 175.193	Volume: 272
Hydrophobic surface: 386.307	Hydrophilic surface: 131.117

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.