MMsINC Database Search


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MMsINC code: MMs02088246

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C23H24N4O3/c1-2-30-20-9-5-18(6-10-20)23(28)24-19-7-3-17(4-8-19)21-11-12-22(26-25-21)27-13-15-29-16-14-27/h3-12H,2,13-16H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.987 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.39247	SlogP: 3.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0082115	Sterimol/B1: 2.66201	Sterimol/B2: 3.12723	Sterimol/B3: 3.24908
Sterimol/B4: 4.76228	Sterimol/L: 24.4783

Surface and Volume Properties
Accessible surface: 713.41	Positive charged surface: 463.933	Negative charged surface: 244.058	Volume: 387.25
Hydrophobic surface: 578.154	Hydrophilic surface: 135.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.