MMsINC Database Search


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MMsINC code: MMs01016298

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(CCCn1c2c(nc1CNC(=O)c1ccccc1)cccc2)c1ccccc1C

InChI:

InChI=1/C25H25N3O2/c1-19-10-5-8-15-23(19)30-17-9-16-28-22-14-7-6-13-21(22)27-24(28)18-26-25(29)20-11-3-2-4-12-20/h2-8,10-15H,9,16-18H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6148 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -5.6514	SlogP: 5.27662	Reactive groups: 0

Topological Properties
Globularity: 0.174029	Sterimol/B1: 2.24669	Sterimol/B2: 4.7412	Sterimol/B3: 6.46288
Sterimol/B4: 9.12578	Sterimol/L: 16.5149

Surface and Volume Properties
Accessible surface: 724.747	Positive charged surface: 422.347	Negative charged surface: 302.401	Volume: 404.75
Hydrophobic surface: 654.524	Hydrophilic surface: 70.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.