MMsINC Database Search


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MMsINC code: MMs01036092

Type: Neutral
Formula: C₂₃H₂₈N₄O

SMILES:

O=C(NC1CCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C23H28N4O/c1-15-20(13-14-21(28)25-18-9-7-8-10-18)16(2)24-23-22(15)17(3)26-27(23)19-11-5-4-6-12-19/h4-6,11-12,18H,7-10,13-14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.309 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -5.51053	SlogP: 4.33713	Reactive groups: 0

Topological Properties
Globularity: 0.0515726	Sterimol/B1: 2.72518	Sterimol/B2: 3.08732	Sterimol/B3: 4.63141
Sterimol/B4: 7.80789	Sterimol/L: 19.5806

Surface and Volume Properties
Accessible surface: 688.57	Positive charged surface: 445.526	Negative charged surface: 236.986	Volume: 387.125
Hydrophobic surface: 636.092	Hydrophilic surface: 52.478

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.