MMsINC Database Search


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MMsINC code: MMs03006765

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

OCCNCC\N=C\c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C15H21N3O/c1-12-14(11-17-8-7-16-9-10-19)13-5-3-4-6-15(13)18(12)2/h3-6,11,16,19H,7-10H2,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3344 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -1.54746	SlogP: 1.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0329111	Sterimol/B1: 1.969	Sterimol/B2: 3.25113	Sterimol/B3: 3.48564
Sterimol/B4: 8.59261	Sterimol/L: 16.1605

Surface and Volume Properties
Accessible surface: 550.491	Positive charged surface: 409.159	Negative charged surface: 135.517	Volume: 275.25
Hydrophobic surface: 460.601	Hydrophilic surface: 89.89

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

MMs03006766
PUBCHEM-ZINC03193125