MMsINC Database Search


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MMsINC code: MMs00897637

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O=C1N(NC(=CC1)c1ccccc1)CC(=O)NCCCN(CC)c1ccccc1

InChI:

InChI=1/C23H28N4O2/c1-2-26(20-12-7-4-8-13-20)17-9-16-24-22(28)18-27-23(29)15-14-21(25-27)19-10-5-3-6-11-19/h3-8,10-14,25H,2,9,15-18H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.897 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -4.14774	SlogP: 2.7972	Reactive groups: 0

Topological Properties
Globularity: 0.0313304	Sterimol/B1: 2.44866	Sterimol/B2: 2.54345	Sterimol/B3: 4.37736
Sterimol/B4: 8.51582	Sterimol/L: 20.8863

Surface and Volume Properties
Accessible surface: 717.712	Positive charged surface: 468.716	Negative charged surface: 248.997	Volume: 401.875
Hydrophobic surface: 574.934	Hydrophilic surface: 142.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.