MMsINC Database Search


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MMsINC code: MMs02612834

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C18H22N4O3/c1-3-25-18(23)22-10-8-21(9-11-22)17-19-12-15(13-20-17)14-4-6-16(24-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.559 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.9131	SlogP: 2.4307	Reactive groups: 0

Topological Properties
Globularity: 0.0332085	Sterimol/B1: 2.08919	Sterimol/B2: 2.27661	Sterimol/B3: 4.83748
Sterimol/B4: 6.05044	Sterimol/L: 21.5412

Surface and Volume Properties
Accessible surface: 618.933	Positive charged surface: 479.609	Negative charged surface: 129.724	Volume: 329.875
Hydrophobic surface: 519.309	Hydrophilic surface: 99.624

Pharmacophoric Properties
Hydrogen bond donors: 0	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.