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MMsINC code: MMs03153843

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1n(C)c(nc1)NCc1ccccc1O

InChI:

InChI=1/C18H19N3O2/c1-21-16(13-7-5-8-15(10-13)23-2)12-20-18(21)19-11-14-6-3-4-9-17(14)22/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)=68.9392 kcal/mol

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

Topological Properties
Globularity: 0.0425216	Sterimol/B1: 3.35489	Sterimol/B2: 3.45819	Sterimol/B3: 4.59505
Sterimol/B4: 5.9099	Sterimol/L: 17.6979

Surface and Volume Properties
Accessible surface: 574.854	Positive charged surface: 402.83	Negative charged surface: 172.024	Volume: 306.875
Hydrophobic surface: 484.247	Hydrophilic surface: 90.607

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.