MMsINC Database Search


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MMsINC code: MMs01385752

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

OCCNc1nc2c(n1CC(=O)N1CCC(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H28N4O2/c28-15-12-24-23-25-20-8-4-5-9-21(20)27(23)17-22(29)26-13-10-19(11-14-26)16-18-6-2-1-3-7-18/h1-9,19,28H,10-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3512 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -4.73236	SlogP: 3.18817	Reactive groups: 0

Topological Properties
Globularity: 0.0895426	Sterimol/B1: 2.663	Sterimol/B2: 6.21063	Sterimol/B3: 6.57207
Sterimol/B4: 7.06726	Sterimol/L: 17.5702

Surface and Volume Properties
Accessible surface: 702.611	Positive charged surface: 482.721	Negative charged surface: 219.89	Volume: 391.125
Hydrophobic surface: 593.569	Hydrophilic surface: 109.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.