MMsINC Database Search


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MMsINC code: MMs00341028

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1ccncc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1165 kcal/mol

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

Topological Properties
Globularity: 0.00459855	Sterimol/B1: 2.37873	Sterimol/B2: 2.51239	Sterimol/B3: 2.91375
Sterimol/B4: 5.76701	Sterimol/L: 21.6212

Surface and Volume Properties
Accessible surface: 613.755	Positive charged surface: 410.172	Negative charged surface: 203.582	Volume: 303.625
Hydrophobic surface: 493.111	Hydrophilic surface: 120.644

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.