MMsINC Database Search


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MMsINC code: MMs00340937

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCCCNC(=O)c1ccncc1)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c20-15(13-5-2-1-3-6-13)18-9-4-10-19-16(21)14-7-11-17-12-8-14/h1-3,5-8,11-12H,4,9-10H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6339 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.41511	SlogP: 1.6315	Reactive groups: 0

Topological Properties
Globularity: 0.00523709	Sterimol/B1: 2.37397	Sterimol/B2: 2.37688	Sterimol/B3: 3.36576
Sterimol/B4: 5.344	Sterimol/L: 19.4674

Surface and Volume Properties
Accessible surface: 559.506	Positive charged surface: 362.421	Negative charged surface: 197.085	Volume: 281.25
Hydrophobic surface: 454.183	Hydrophilic surface: 105.323

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.