MMsINC Database Search


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MMsINC code: MMs01227437

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C16H17NO2/c1-16(2,3)13-6-8-14(9-7-13)19-15(18)12-5-4-10-17-11-12/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4178 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.26038	SlogP: 3.5983	Reactive groups: 0

Topological Properties
Globularity: 0.0594473	Sterimol/B1: 2.07761	Sterimol/B2: 3.61628	Sterimol/B3: 3.91846
Sterimol/B4: 4.70728	Sterimol/L: 16.2473

Surface and Volume Properties
Accessible surface: 502.414	Positive charged surface: 329.282	Negative charged surface: 173.132	Volume: 259.625
Hydrophobic surface: 403.773	Hydrophilic surface: 98.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.