MMsINC Database Search


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MMsINC code: MMs03229375

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(N(C)c1ccccc1)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C23H24N4O/c1-16-15-17(2)25-22-21(16)19-11-7-8-12-20(19)27(22)14-13-24-23(28)26(3)18-9-5-4-6-10-18/h4-12,15H,13-14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0792 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -6.38592	SlogP: 4.91874	Reactive groups: 0

Topological Properties
Globularity: 0.072163	Sterimol/B1: 2.8415	Sterimol/B2: 5.24233	Sterimol/B3: 5.7221
Sterimol/B4: 7.08261	Sterimol/L: 18.2328

Surface and Volume Properties
Accessible surface: 680.264	Positive charged surface: 432.538	Negative charged surface: 236.304	Volume: 378.125
Hydrophobic surface: 642.006	Hydrophilic surface: 38.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.