MMsINC Database Search


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MMsINC code: MMs02525066

Type: Neutral
Formula: C₂₀H₂₅N₅O₃

SMILES:

O(C)c1ccc(NC(=O)C)cc1NC(=O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H25N5O3/c1-15(26)22-16-6-7-18(28-2)17(13-16)23-20(27)14-24-9-11-25(12-10-24)19-5-3-4-8-21-19/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.643 kcal/mol

Physical Properties
Molecular Weight: 383.452 g/mol	logS: -2.6684	SlogP: 1.8093	Reactive groups: 0

Topological Properties
Globularity: 0.0554568	Sterimol/B1: 1.969	Sterimol/B2: 3.51324	Sterimol/B3: 4.67412
Sterimol/B4: 10.8591	Sterimol/L: 18.1456

Surface and Volume Properties
Accessible surface: 682.165	Positive charged surface: 523.192	Negative charged surface: 158.973	Volume: 369.875
Hydrophobic surface: 566.815	Hydrophilic surface: 115.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02525067
NIH-ZINC02939312