MMsINC Database Search


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MMsINC code: MMs02688897

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O(CC(C)C)c1cc2c3c([nH]c2cc1)/C(=N\NC(=O)C)/CCC3

InChI:

InChI=1/C18H23N3O2/c1-11(2)10-23-13-7-8-16-15(9-13)14-5-4-6-17(18(14)19-16)21-20-12(3)22/h7-9,11,19H,4-6,10H2,1-3H3,(H,20,22)/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6963 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.56792	SlogP: 3.37917	Reactive groups: 0

Topological Properties
Globularity: 0.0172286	Sterimol/B1: 2.38126	Sterimol/B2: 3.89124	Sterimol/B3: 4.00721
Sterimol/B4: 5.5929	Sterimol/L: 19.965

Surface and Volume Properties
Accessible surface: 603.684	Positive charged surface: 404.291	Negative charged surface: 194.08	Volume: 313.25
Hydrophobic surface: 459.737	Hydrophilic surface: 143.947

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.