MMsINC Database Search


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MMsINC code: MMs00327973

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O(C)c1ccccc1-c1nnc(NC2CCCCC2)cc1

InChI:

InChI=1/C17H21N3O/c1-21-16-10-6-5-9-14(16)15-11-12-17(20-19-15)18-13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9499 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -4.14398	SlogP: 3.8968	Reactive groups: 0

Topological Properties
Globularity: 0.0332263	Sterimol/B1: 2.50717	Sterimol/B2: 3.12405	Sterimol/B3: 3.60073
Sterimol/B4: 7.44697	Sterimol/L: 16.6466

Surface and Volume Properties
Accessible surface: 547.835	Positive charged surface: 381.746	Negative charged surface: 159.838	Volume: 287.75
Hydrophobic surface: 481.251	Hydrophilic surface: 66.584

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.