MMsINC Database Search


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MMsINC code: MMs03422249

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H21N3O2/c1-4-5-10-22-15-8-6-14(7-9-15)16(21)20-17-18-12(2)11-13(3)19-17/h6-9,11H,4-5,10H2,1-3H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2899 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.58083	SlogP: 3.52464	Reactive groups: 0

Topological Properties
Globularity: 0.0077686	Sterimol/B1: 2.37694	Sterimol/B2: 2.51182	Sterimol/B3: 4.35245
Sterimol/B4: 5.57156	Sterimol/L: 19.3527

Surface and Volume Properties
Accessible surface: 606.419	Positive charged surface: 408.431	Negative charged surface: 197.987	Volume: 304.125
Hydrophobic surface: 507.742	Hydrophilic surface: 98.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.