MMsINC Database Search


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MMsINC code: MMs00239059

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N(Cc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C25H25N3O3/c1-3-31-25(30)23-16-22-21(14-15-26(22)2)28(23)18-24(29)27(20-12-8-5-9-13-20)17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8295 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -4.39502	SlogP: 5.2819	Reactive groups: 0

Topological Properties
Globularity: 0.203435	Sterimol/B1: 2.47144	Sterimol/B2: 3.10312	Sterimol/B3: 6.26507
Sterimol/B4: 11.8283	Sterimol/L: 14.5411

Surface and Volume Properties
Accessible surface: 679.491	Positive charged surface: 431.447	Negative charged surface: 248.044	Volume: 412.25
Hydrophobic surface: 582.956	Hydrophilic surface: 96.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.