MMsINC Database Search


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MMsINC code: MMs02641153

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(NC1CCCCC1)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C17H21N3O/c1-11-12(2)19-16-10-13(8-9-15(16)18-11)17(21)20-14-6-4-3-5-7-14/h8-10,14H,3-7H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.603 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.92813	SlogP: 3.30914	Reactive groups: 0

Topological Properties
Globularity: 0.0288885	Sterimol/B1: 2.94768	Sterimol/B2: 3.26958	Sterimol/B3: 3.50923
Sterimol/B4: 5.07463	Sterimol/L: 17.5168

Surface and Volume Properties
Accessible surface: 546.482	Positive charged surface: 375.799	Negative charged surface: 170.683	Volume: 288.625
Hydrophobic surface: 474.695	Hydrophilic surface: 71.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.