MMsINC Database Search


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MMsINC code: MMs00341009

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NCCNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6289 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.07106	SlogP: 2.0286	Reactive groups: 0

Topological Properties
Globularity: 0.0106435	Sterimol/B1: 2.21354	Sterimol/B2: 3.38299	Sterimol/B3: 4.27436
Sterimol/B4: 4.58259	Sterimol/L: 22.0321

Surface and Volume Properties
Accessible surface: 640.711	Positive charged surface: 417.003	Negative charged surface: 223.707	Volume: 323.375
Hydrophobic surface: 485.532	Hydrophilic surface: 155.179

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.