MMsINC Database Search


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MMsINC code: MMs00340949

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCCNC(=O)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O2/c1-12-5-7-13(8-6-12)15(20)18-10-11-19-16(21)14-4-2-3-9-17-14/h2-9H,10-11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5363 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.84018	SlogP: 1.54982	Reactive groups: 0

Topological Properties
Globularity: 0.0046971	Sterimol/B1: 2.37832	Sterimol/B2: 2.51214	Sterimol/B3: 3.06309
Sterimol/B4: 4.86529	Sterimol/L: 19.7666

Surface and Volume Properties
Accessible surface: 561.248	Positive charged surface: 351.869	Negative charged surface: 209.379	Volume: 279.125
Hydrophobic surface: 454.633	Hydrophilic surface: 106.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.