MMsINC Database Search


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MMsINC code: MMs00341034

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1ncccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21N3O3/c1-13-6-7-15(11-14(13)2)24-12-17(22)20-9-10-21-18(23)16-5-3-4-8-19-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5393 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.39092	SlogP: 1.62344	Reactive groups: 0

Topological Properties
Globularity: 0.0047369	Sterimol/B1: 2.37994	Sterimol/B2: 2.51217	Sterimol/B3: 2.98235
Sterimol/B4: 5.31163	Sterimol/L: 21.985

Surface and Volume Properties
Accessible surface: 643.621	Positive charged surface: 423.341	Negative charged surface: 220.281	Volume: 323.25
Hydrophobic surface: 516.046	Hydrophilic surface: 127.575

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.