MMsINC Database Search


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MMsINC code: MMs00802914

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(NCCCNC(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21N3O2/c26-21(19-11-9-18(10-12-19)17-6-2-1-3-7-17)24-14-5-15-25-22(27)20-8-4-13-23-16-20/h1-4,6-13,16H,5,14-15H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6805 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.84149	SlogP: 3.2985	Reactive groups: 0

Topological Properties
Globularity: 0.00273333	Sterimol/B1: 2.37538	Sterimol/B2: 2.37576	Sterimol/B3: 3.35099
Sterimol/B4: 6.58859	Sterimol/L: 23.2494

Surface and Volume Properties
Accessible surface: 670.361	Positive charged surface: 397.186	Negative charged surface: 262.104	Volume: 361
Hydrophobic surface: 568.063	Hydrophilic surface: 102.298

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.