MMsINC Database Search


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MMsINC code: MMs00572253

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C23H24N4O2/c1-3-27(4-2)19-13-11-18(12-14-19)25-23(29)20-9-5-6-10-21(20)26-22(28)17-8-7-15-24-16-17/h5-16H,3-4H2,1-2H3,(H,25,29)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.981 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.64855	SlogP: 4.4324	Reactive groups: 0

Topological Properties
Globularity: 0.0273918	Sterimol/B1: 3.15132	Sterimol/B2: 3.17648	Sterimol/B3: 4.26292
Sterimol/B4: 9.92099	Sterimol/L: 17.1616

Surface and Volume Properties
Accessible surface: 678.092	Positive charged surface: 443.412	Negative charged surface: 234.681	Volume: 385
Hydrophobic surface: 547.231	Hydrophilic surface: 130.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.