MMsINC Database Search


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MMsINC code: MMs03427246

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O(CCCCC)c1ccc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C17H24N4O2/c1-3-4-5-8-23-14-7-6-12(10-15(14)22-2)9-13-11-20-17(19)21-16(13)18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.002 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -4.10561	SlogP: 2.80937	Reactive groups: 0

Topological Properties
Globularity: 0.0690662	Sterimol/B1: 3.66469	Sterimol/B2: 3.74938	Sterimol/B3: 4.55961
Sterimol/B4: 7.39465	Sterimol/L: 18.2982

Surface and Volume Properties
Accessible surface: 610.413	Positive charged surface: 478.382	Negative charged surface: 132.031	Volume: 317.125
Hydrophobic surface: 416.768	Hydrophilic surface: 193.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.