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MMsINC code: MMs01393530

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O=C1N(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)C(=O)NC1(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3068 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -3.87483	SlogP: 2.777	Reactive groups: 0

Topological Properties
Globularity: 0.0908816	Sterimol/B1: 3.51525	Sterimol/B2: 4.45546	Sterimol/B3: 5.08684
Sterimol/B4: 6.16042	Sterimol/L: 17.1937

Surface and Volume Properties
Accessible surface: 667.926	Positive charged surface: 437.501	Negative charged surface: 230.425	Volume: 392
Hydrophobic surface: 533.118	Hydrophilic surface: 134.808

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

MMs01393531
ENAMINE-ZINC03357228