MMsINC Database Search


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MMsINC code: MMs03562509

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C(=O)C1CC1C(NC(=O)c1cccnc1)c1ccccc1)C

InChI:

InChI=1/C18H18N2O3/c1-23-18(22)15-10-14(15)16(12-6-3-2-4-7-12)20-17(21)13-8-5-9-19-11-13/h2-9,11,14-16H,10H2,1H3,(H,20,21)/t14-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3921 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -2.63236	SlogP: 2.4573	Reactive groups: 0

Topological Properties
Globularity: 0.172647	Sterimol/B1: 3.27797	Sterimol/B2: 3.78779	Sterimol/B3: 4.44938
Sterimol/B4: 9.77842	Sterimol/L: 14.158

Surface and Volume Properties
Accessible surface: 587.691	Positive charged surface: 384.36	Negative charged surface: 203.331	Volume: 305.25
Hydrophobic surface: 487.101	Hydrophilic surface: 100.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.