MMsINC Database Search


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MMsINC code: MMs03430512

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC1c2c(nc(nc2N)N)CC1

InChI:

InChI=1/C18H24N4O3/c1-23-13-8-10(9-14(24-2)16(13)25-3)4-5-11-6-7-12-15(11)17(19)22-18(20)21-12/h8-9,11H,4-7H2,1-3H3,(H4,19,20,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5615 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -3.89983	SlogP: 2.32934	Reactive groups: 0

Topological Properties
Globularity: 0.107677	Sterimol/B1: 2.2666	Sterimol/B2: 2.8157	Sterimol/B3: 5.42082
Sterimol/B4: 9.29898	Sterimol/L: 17.5482

Surface and Volume Properties
Accessible surface: 620.197	Positive charged surface: 516.099	Negative charged surface: 104.099	Volume: 331.5
Hydrophobic surface: 430.193	Hydrophilic surface: 190.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.