MMsINC Database Search


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MMsINC code: MMs02609149

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)N1CCCCC1

InChI:

InChI=1/C16H19N3O/c1-20-15-7-5-13(6-8-15)14-11-17-16(18-12-14)19-9-3-2-4-10-19/h5-8,11-12H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8046 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.0478	SlogP: 3.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0181813	Sterimol/B1: 2.90065	Sterimol/B2: 3.02842	Sterimol/B3: 3.13767
Sterimol/B4: 4.65475	Sterimol/L: 18.2171

Surface and Volume Properties
Accessible surface: 521.013	Positive charged surface: 396.212	Negative charged surface: 113.73	Volume: 272.125
Hydrophobic surface: 478.058	Hydrophilic surface: 42.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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.