MMsINC Database Search


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MMsINC code: MMs00422698

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCNC(=O)c1ccc(nc1)C

InChI:

InChI=1/C17H19N3O3/c1-12-6-7-14(11-20-12)17(22)19-9-8-18-16(21)13-4-3-5-15(10-13)23-2/h3-7,10-11H,8-9H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8051 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.57711	SlogP: 1.55842	Reactive groups: 0

Topological Properties
Globularity: 0.00468947	Sterimol/B1: 2.37701	Sterimol/B2: 2.51222	Sterimol/B3: 2.55125
Sterimol/B4: 5.35374	Sterimol/L: 21.6326

Surface and Volume Properties
Accessible surface: 607.388	Positive charged surface: 408.228	Negative charged surface: 199.16	Volume: 304.625
Hydrophobic surface: 493.011	Hydrophilic surface: 114.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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.