MMsINC Database Search


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MMsINC code: MMs01149493

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)CCCCC)-c1ccccc1

InChI:

InChI=1/C19H25N3O2/c1-2-3-5-13-17(23)22-14-9-8-12-16(22)19-20-18(21-24-19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3163 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -5.73281	SlogP: 4.466	Reactive groups: 0

Topological Properties
Globularity: 0.0791278	Sterimol/B1: 2.54371	Sterimol/B2: 3.61809	Sterimol/B3: 3.91724
Sterimol/B4: 11.2104	Sterimol/L: 15.8291

Surface and Volume Properties
Accessible surface: 620.69	Positive charged surface: 432.991	Negative charged surface: 187.699	Volume: 330.5
Hydrophobic surface: 549.045	Hydrophilic surface: 71.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.