MMsINC Database Search


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MMsINC code: MMs00711143

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(CCCC)c1ccc(cc1)-c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H21N3O3/c1-3-5-10-23-13-8-6-12(7-9-13)16-19-11-14(15(18)20-16)17(21)22-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6984 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -4.80906	SlogP: 3.0814	Reactive groups: 0

Topological Properties
Globularity: 0.00668758	Sterimol/B1: 2.44083	Sterimol/B2: 2.5022	Sterimol/B3: 4.62815
Sterimol/B4: 4.64781	Sterimol/L: 22.1494

Surface and Volume Properties
Accessible surface: 625.404	Positive charged surface: 452.363	Negative charged surface: 166.501	Volume: 308.875
Hydrophobic surface: 456.362	Hydrophilic surface: 169.042

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.