MMsINC Database Search


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MMsINC code: MMs00519255

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)C1CCCC1)cccc2

InChI:

InChI=1/C17H21N3O2/c21-16(13-5-1-2-6-13)19-9-11-20(12-10-19)17-18-14-7-3-4-8-15(14)22-17/h3-4,7-8,13H,1-2,5-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7117 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.09876	SlogP: 2.6666	Reactive groups: 0

Topological Properties
Globularity: 0.0457628	Sterimol/B1: 3.36531	Sterimol/B2: 3.80924	Sterimol/B3: 4.24492
Sterimol/B4: 4.28185	Sterimol/L: 17.6834

Surface and Volume Properties
Accessible surface: 547.589	Positive charged surface: 400.265	Negative charged surface: 147.324	Volume: 291.125
Hydrophobic surface: 475.257	Hydrophilic surface: 72.332

Pharmacophoric Properties
Hydrogen bond donors: 0	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.