MMsINC Database Search


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MMsINC code: MMs01977897

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O(C)c1ccc(Nc2nc(N3CCN(CC3)C)c3c(n2)cccc3)cc1

InChI:

InChI=1/C20H23N5O/c1-24-11-13-25(14-12-24)19-17-5-3-4-6-18(17)22-20(23-19)21-15-7-9-16(26-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.728 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -4.69226	SlogP: 3.1338	Reactive groups: 0

Topological Properties
Globularity: 0.0471382	Sterimol/B1: 3.19366	Sterimol/B2: 3.45448	Sterimol/B3: 3.86612
Sterimol/B4: 8.15844	Sterimol/L: 18.7419

Surface and Volume Properties
Accessible surface: 619.585	Positive charged surface: 478.548	Negative charged surface: 136.954	Volume: 348
Hydrophobic surface: 551.428	Hydrophilic surface: 68.157

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

MMs01977898
IFLAB-ZINC00250370