MMsINC Database Search


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MMsINC code: MMs01927711

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1c2c(nc(nc2NC(CC)CO)CC)c2c1cccc2

InChI:

InChI=1/C16H19N3O2/c1-3-10(9-20)17-16-15-14(18-13(4-2)19-16)11-7-5-6-8-12(11)21-15/h5-8,10,20H,3-4,9H2,1-2H3,(H,17,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4021 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.17677	SlogP: 3.12117	Reactive groups: 0

Topological Properties
Globularity: 0.133973	Sterimol/B1: 2.53711	Sterimol/B2: 3.0448	Sterimol/B3: 5.43956
Sterimol/B4: 9.20909	Sterimol/L: 14.3009

Surface and Volume Properties
Accessible surface: 549.526	Positive charged surface: 382.928	Negative charged surface: 161.342	Volume: 281.5
Hydrophobic surface: 415.33	Hydrophilic surface: 134.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.