MMsINC Database Search


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MMsINC code: MMs00246274

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(N(Cc1ccccc1)CCc1[nH]c2c(n1)cccc2)NCc1ccccc1

InChI:

InChI=1/C24H24N4O/c29-24(25-17-19-9-3-1-4-10-19)28(18-20-11-5-2-6-12-20)16-15-23-26-21-13-7-8-14-22(21)27-23/h1-14H,15-18H2,(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1683 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.11503	SlogP: 5.05017	Reactive groups: 0

Topological Properties
Globularity: 0.0368912	Sterimol/B1: 3.10149	Sterimol/B2: 3.18857	Sterimol/B3: 3.92795
Sterimol/B4: 8.52115	Sterimol/L: 19.971

Surface and Volume Properties
Accessible surface: 696.196	Positive charged surface: 416.232	Negative charged surface: 279.964	Volume: 387.875
Hydrophobic surface: 612.583	Hydrophilic surface: 83.613

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.