MMsINC Database Search


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MMsINC code: MMs00904319

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCC)c1cc2ncn(c2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C19H21N3O/c1-3-11-20-19(23)15-7-10-18-17(12-15)21-13-22(18)16-8-5-14(4-2)6-9-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4155 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -5.1867	SlogP: 3.72767	Reactive groups: 0

Topological Properties
Globularity: 0.0210392	Sterimol/B1: 2.6799	Sterimol/B2: 3.11284	Sterimol/B3: 3.18816
Sterimol/B4: 6.92784	Sterimol/L: 19.5182

Surface and Volume Properties
Accessible surface: 602.664	Positive charged surface: 391.048	Negative charged surface: 211.616	Volume: 315
Hydrophobic surface: 484.1	Hydrophilic surface: 118.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.