MMsINC Database Search


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MMsINC code: MMs00341032

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19N3O3/c1-13-2-4-15(5-3-13)23-12-16(21)19-10-11-20-17(22)14-6-8-18-9-7-14/h2-9H,10-12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2417 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.76408	SlogP: 1.31502	Reactive groups: 0

Topological Properties
Globularity: 0.00448315	Sterimol/B1: 2.37926	Sterimol/B2: 2.51229	Sterimol/B3: 3.31478
Sterimol/B4: 4.69807	Sterimol/L: 21.8689

Surface and Volume Properties
Accessible surface: 619.511	Positive charged surface: 414.077	Negative charged surface: 205.434	Volume: 305.875
Hydrophobic surface: 494.36	Hydrophilic surface: 125.151

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.