MMsINC Database Search


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MMsINC code: MMs00181657

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C18H21N3O2/c1-18(2,3)17(23)21-15-8-6-14(7-9-15)16(22)20-12-13-5-4-10-19-11-13/h4-11H,12H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4145 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.85553	SlogP: 3.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0423191	Sterimol/B1: 2.56204	Sterimol/B2: 2.86646	Sterimol/B3: 4.32121
Sterimol/B4: 7.29416	Sterimol/L: 17.5066

Surface and Volume Properties
Accessible surface: 594.608	Positive charged surface: 388.309	Negative charged surface: 206.299	Volume: 313
Hydrophobic surface: 455.809	Hydrophilic surface: 138.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.