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MMsINC code: MMs03542171

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O=C1NN=C(CC1)c1ccc(NC(=O)CCN2CCC(CC2)c2ccccc2)cc1

InChI:

InChI=1/C24H28N4O2/c29-23(14-17-28-15-12-19(13-16-28)18-4-2-1-3-5-18)25-21-8-6-20(7-9-21)22-10-11-24(30)27-26-22/h1-9,19H,10-17H2,(H,25,29)(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8561 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -4.21994	SlogP: 3.5089	Reactive groups: 0

Topological Properties
Globularity: 0.0189243	Sterimol/B1: 3.22369	Sterimol/B2: 4.02889	Sterimol/B3: 4.04882
Sterimol/B4: 4.46736	Sterimol/L: 25.0805

Surface and Volume Properties
Accessible surface: 722.029	Positive charged surface: 480.168	Negative charged surface: 241.861	Volume: 401.75
Hydrophobic surface: 576.126	Hydrophilic surface: 145.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03542172
PUBCHEM-ZINC06096074