MMsINC Database Search


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MMsINC code: MMs01835487

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCN(CC1)CCNC(=O)c1ccncc1

InChI:

InChI=1/C20H24N4O3/c1-27-18-4-2-3-17(15-18)20(26)24-13-11-23(12-14-24)10-9-22-19(25)16-5-7-21-8-6-16/h2-8,15H,9-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.954 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -2.20446	SlogP: 1.278	Reactive groups: 0

Topological Properties
Globularity: 0.0398028	Sterimol/B1: 2.21184	Sterimol/B2: 2.28404	Sterimol/B3: 5.04876
Sterimol/B4: 7.28963	Sterimol/L: 21.1248

Surface and Volume Properties
Accessible surface: 662.018	Positive charged surface: 494.62	Negative charged surface: 167.398	Volume: 355.375
Hydrophobic surface: 556.694	Hydrophilic surface: 105.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01835488
IBS-ZINC02334513