MMsINC Database Search


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MMsINC code: MMs03570971

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O(C(C)C)CCCNC(=O)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H25N3O3/c1-13(2)24-11-5-9-19-17(22)18(23)20-10-8-14-12-21-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,21H,5,8-11H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9798 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.05378	SlogP: 1.75787	Reactive groups: 0

Topological Properties
Globularity: 0.0234265	Sterimol/B1: 3.14222	Sterimol/B2: 3.5417	Sterimol/B3: 3.92985
Sterimol/B4: 5.97955	Sterimol/L: 22.2571

Surface and Volume Properties
Accessible surface: 669.735	Positive charged surface: 455.608	Negative charged surface: 209.007	Volume: 334.875
Hydrophobic surface: 469.637	Hydrophilic surface: 200.098

Pharmacophoric Properties
Hydrogen bond donors: 3	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.