MMsINC Database Search


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MMsINC code: MMs03242980

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C(CCn1nnc2c1cccc2)c1ccccc1)CC

InChI:

InChI=1/C17H19N3O/c1-2-21-17(14-8-4-3-5-9-14)12-13-20-16-11-7-6-10-15(16)18-19-20/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.243 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.49019	SlogP: 3.9611	Reactive groups: 0

Topological Properties
Globularity: 0.113482	Sterimol/B1: 2.17893	Sterimol/B2: 3.3165	Sterimol/B3: 4.17135
Sterimol/B4: 8.76358	Sterimol/L: 14.1734

Surface and Volume Properties
Accessible surface: 548.606	Positive charged surface: 323.343	Negative charged surface: 225.264	Volume: 289.875
Hydrophobic surface: 462.304	Hydrophilic surface: 86.302

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.