MMsINC Database Search


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MMsINC code: MMs02277464

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc2c(nc1)cc(N)cc2

InChI:

InChI=1/C18H20N4O3/c1-23-15-6-11(7-16(24-2)18(15)25-3)9-21-17-10-20-14-8-12(19)4-5-13(14)22-17/h4-8,10H,9,19H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.87 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -2.43172	SlogP: 3.1163	Reactive groups: 0

Topological Properties
Globularity: 0.0506883	Sterimol/B1: 2.35069	Sterimol/B2: 3.96316	Sterimol/B3: 3.99662
Sterimol/B4: 9.5083	Sterimol/L: 19.3022

Surface and Volume Properties
Accessible surface: 624.018	Positive charged surface: 493.406	Negative charged surface: 130.611	Volume: 326.125
Hydrophobic surface: 467.429	Hydrophilic surface: 156.589

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