MMsINC Database Search


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MMsINC code: MMs01058509

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H24N4O2/c1-3-12-26-20-7-5-4-6-18(20)19-14-25-27(23(29)22(19)26)15-21(28)24-13-17-10-8-16(2)9-11-17/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0974 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.06686	SlogP: 3.99862	Reactive groups: 0

Topological Properties
Globularity: 0.0257108	Sterimol/B1: 2.01094	Sterimol/B2: 2.98715	Sterimol/B3: 3.7504
Sterimol/B4: 9.38796	Sterimol/L: 21.0872

Surface and Volume Properties
Accessible surface: 699.596	Positive charged surface: 443.561	Negative charged surface: 250.475	Volume: 383.375
Hydrophobic surface: 562.599	Hydrophilic surface: 136.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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.