MMsINC Database Search


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MMsINC code: MMs00174027

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

OC(Cn1c2c(cc(cc2)C)c(C)c1C)Cn1nc(cc1C)C

InChI:

InChI=1/C19H25N3O/c1-12-6-7-19-18(8-12)15(4)16(5)21(19)10-17(23)11-22-14(3)9-13(2)20-22/h6-9,17,23H,10-11H2,1-5H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0264 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -3.0652	SlogP: 3.9738	Reactive groups: 0

Topological Properties
Globularity: 0.0873223	Sterimol/B1: 2.5287	Sterimol/B2: 3.12481	Sterimol/B3: 4.41042
Sterimol/B4: 7.88103	Sterimol/L: 15.9247

Surface and Volume Properties
Accessible surface: 595.093	Positive charged surface: 375.044	Negative charged surface: 214.42	Volume: 330.25
Hydrophobic surface: 548.425	Hydrophilic surface: 46.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.