MMsINC Database Search


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MMsINC code: MMs03166145

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NCc1ccccc1)c1ncc(nc1)C

InChI:

InChI=1/C23H24N4O2/c1-18-14-25-21(16-24-18)23(29)27(17-20-10-6-3-7-11-20)13-12-22(28)26-15-19-8-4-2-5-9-19/h2-11,14,16H,12-13,15,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.379 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -2.96534	SlogP: 3.66672	Reactive groups: 0

Topological Properties
Globularity: 0.0659999	Sterimol/B1: 2.29504	Sterimol/B2: 2.89855	Sterimol/B3: 4.67665
Sterimol/B4: 10.2791	Sterimol/L: 18.799

Surface and Volume Properties
Accessible surface: 695.463	Positive charged surface: 449.061	Negative charged surface: 246.401	Volume: 387.375
Hydrophobic surface: 605.185	Hydrophilic surface: 90.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.