MMsINC Database Search


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MMsINC code: MMs02679530

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

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

InChI:

InChI=1/C18H21N3O2/c1-13(2)10-17(22)21-16-7-5-15(6-8-16)18(23)20-12-14-4-3-9-19-11-14/h3-9,11,13H,10,12H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1424 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.48243	SlogP: 3.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0296867	Sterimol/B1: 2.94139	Sterimol/B2: 3.27526	Sterimol/B3: 3.89156
Sterimol/B4: 7.70955	Sterimol/L: 17.761

Surface and Volume Properties
Accessible surface: 597.507	Positive charged surface: 403.66	Negative charged surface: 193.847	Volume: 314
Hydrophobic surface: 458.203	Hydrophilic surface: 139.304

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.