MMsINC Database Search


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MMsINC code: MMs03153931

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1O)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H19N3O2/c1-21-15(14-6-4-3-5-7-14)12-20-18(21)19-11-13-8-9-16(22)17(10-13)23-2/h3-10,12,22H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7031 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.13282	SlogP: 4.039	Reactive groups: 0

Topological Properties
Globularity: 0.0804501	Sterimol/B1: 2.24698	Sterimol/B2: 3.71238	Sterimol/B3: 5.36616
Sterimol/B4: 5.57231	Sterimol/L: 18.1525

Surface and Volume Properties
Accessible surface: 578.532	Positive charged surface: 409.822	Negative charged surface: 168.71	Volume: 305.75
Hydrophobic surface: 480.621	Hydrophilic surface: 97.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.