MMsINC Database Search


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MMsINC code: MMs01281617

Type: Neutral
Formula: C₂₂H₃₁N₅O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CCCC)C(=O)N(C)C(N)=C1N1CCCCC1

InChI:

InChI=1/C22H31N5O3/c1-3-4-8-16-9-11-17(12-10-16)24-18(28)15-27-21(29)19(20(23)25(2)22(27)30)26-13-6-5-7-14-26/h9-12H,3-8,13-15,23H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1337 kcal/mol

Physical Properties
Molecular Weight: 413.522 g/mol	logS: -4.98079	SlogP: 2.47537	Reactive groups: 0

Topological Properties
Globularity: 0.0761957	Sterimol/B1: 3.2387	Sterimol/B2: 5.41584	Sterimol/B3: 5.74247
Sterimol/B4: 6.11473	Sterimol/L: 20.2697

Surface and Volume Properties
Accessible surface: 723.699	Positive charged surface: 543.676	Negative charged surface: 180.023	Volume: 407.875
Hydrophobic surface: 560.149	Hydrophilic surface: 163.55

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.