MMsINC Database Search


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MMsINC code: MMs00341036

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1ccncc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21N3O3/c1-13-3-4-16(11-14(13)2)24-12-17(22)20-9-10-21-18(23)15-5-7-19-8-6-15/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)=80.216 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.238	SlogP: 1.62344	Reactive groups: 0

Topological Properties
Globularity: 0.00491403	Sterimol/B1: 2.37979	Sterimol/B2: 2.51215	Sterimol/B3: 2.97931
Sterimol/B4: 5.34544	Sterimol/L: 21.9071

Surface and Volume Properties
Accessible surface: 640.159	Positive charged surface: 431.073	Negative charged surface: 209.086	Volume: 322.75
Hydrophobic surface: 516.646	Hydrophilic surface: 123.513

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.