MMsINC Database Search


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MMsINC code: MMs01078737

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

Oc1cc2c([nH]cc2CCNC(=O)C2CCCNC2=O)cc1

InChI:

InChI=1/C16H19N3O3/c20-11-3-4-14-13(8-11)10(9-19-14)5-7-18-16(22)12-2-1-6-17-15(12)21/h3-4,8-9,12,19-20H,1-2,5-7H2,(H,17,21)(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9869 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.00186	SlogP: 1.05837	Reactive groups: 0

Topological Properties
Globularity: 0.0485528	Sterimol/B1: 2.97825	Sterimol/B2: 3.67339	Sterimol/B3: 3.96919
Sterimol/B4: 6.41002	Sterimol/L: 16.4564

Surface and Volume Properties
Accessible surface: 550.445	Positive charged surface: 381.707	Negative charged surface: 164.017	Volume: 284.125
Hydrophobic surface: 351.64	Hydrophilic surface: 198.805

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.