MMsINC Database Search


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MMsINC code: MMs00923915

Type: Neutral
Formula: C₂₃H₂₈N₄O₅

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)N1CCN(CC1)C(OCC)=O)CCOC

InChI:

InChI=1/C23H28N4O5/c1-4-32-23(30)26-11-9-25(10-12-26)21(28)17-15-27(13-14-31-3)22(29)20-19(17)16-7-5-6-8-18(16)24(20)2/h5-8,15H,4,9-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.773 kcal/mol

Physical Properties
Molecular Weight: 440.5 g/mol	logS: -2.99508	SlogP: 2.2813	Reactive groups: 0

Topological Properties
Globularity: 0.148096	Sterimol/B1: 2.14739	Sterimol/B2: 5.41961	Sterimol/B3: 7.22015
Sterimol/B4: 8.53305	Sterimol/L: 17.6445

Surface and Volume Properties
Accessible surface: 729.781	Positive charged surface: 554.163	Negative charged surface: 170.773	Volume: 417.875
Hydrophobic surface: 616.898	Hydrophilic surface: 112.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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.