MMsINC Database Search


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MMsINC code: MMs03428041

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O(CC)c1cc(cc(OCC)c1C(C)=C)Cc1cnc(nc1N)N

InChI:

InChI=1/C18H24N4O2/c1-5-23-14-8-12(7-13-10-21-18(20)22-17(13)19)9-15(24-6-2)16(14)11(3)4/h8-10H,3,5-7H2,1-2,4H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9332 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -4.31425	SlogP: 3.06227	Reactive groups: 0

Topological Properties
Globularity: 0.172567	Sterimol/B1: 2.46425	Sterimol/B2: 3.93742	Sterimol/B3: 4.11935
Sterimol/B4: 11.7993	Sterimol/L: 14.4913

Surface and Volume Properties
Accessible surface: 621.855	Positive charged surface: 468.853	Negative charged surface: 153.002	Volume: 331
Hydrophobic surface: 389.153	Hydrophilic surface: 232.702

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.