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MMsINC code: MMs02165135

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)N2CCN(CC2)CCc2ccncc2)cc1

InChI:

InChI=1/C25H28N4O2/c30-25(29-18-16-28(17-19-29)15-12-21-10-13-26-14-11-21)27-23-6-8-24(9-7-23)31-20-22-4-2-1-3-5-22/h1-11,13-14H,12,15-20H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.37 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -3.75844	SlogP: 4.31917	Reactive groups: 0

Topological Properties
Globularity: 0.0317528	Sterimol/B1: 2.9759	Sterimol/B2: 4.15501	Sterimol/B3: 4.55935
Sterimol/B4: 5.73981	Sterimol/L: 25.3455

Surface and Volume Properties
Accessible surface: 763.441	Positive charged surface: 532.855	Negative charged surface: 230.587	Volume: 417.875
Hydrophobic surface: 702.657	Hydrophilic surface: 60.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02165136
MAYBRIDGE-ZINC04307656