MMsINC Database Search


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MMsINC code: MMs00746991

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCNC(=O)c1cccnc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H22N2O2/c1-18(2,3)15-6-8-16(9-7-15)22-12-11-20-17(21)14-5-4-10-19-13-14/h4-10,13H,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2425 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.13717	SlogP: 3.1879	Reactive groups: 0

Topological Properties
Globularity: 0.0440803	Sterimol/B1: 2.43148	Sterimol/B2: 4.60747	Sterimol/B3: 4.77627
Sterimol/B4: 4.82329	Sterimol/L: 18.2573

Surface and Volume Properties
Accessible surface: 588.957	Positive charged surface: 400.018	Negative charged surface: 188.939	Volume: 308.75
Hydrophobic surface: 473.684	Hydrophilic surface: 115.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.