MMsINC Database Search


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MMsINC code: MMs01751664

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

o1c2c(nc(nc2N2CC(CCC2)C)C)c2c1cccc2

InChI:

InChI=1/C17H19N3O/c1-11-6-5-9-20(10-11)17-16-15(18-12(2)19-17)13-7-3-4-8-14(13)21-16/h3-4,7-8,11H,5-6,9-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5307 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.73543	SlogP: 3.92072	Reactive groups: 0

Topological Properties
Globularity: 0.037419	Sterimol/B1: 2.04644	Sterimol/B2: 2.90618	Sterimol/B3: 3.33919
Sterimol/B4: 8.86796	Sterimol/L: 15.5584

Surface and Volume Properties
Accessible surface: 530.112	Positive charged surface: 371.25	Negative charged surface: 152.775	Volume: 280
Hydrophobic surface: 461.616	Hydrophilic surface: 68.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.