MMsINC Database Search


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MMsINC code: MMs02686389

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1cccnc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C14H13NO2/c1-10-6-11(2)8-13(7-10)17-14(16)12-4-3-5-15-9-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0688 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.18864	SlogP: 2.91764	Reactive groups: 0

Topological Properties
Globularity: 0.0591031	Sterimol/B1: 2.10167	Sterimol/B2: 3.16789	Sterimol/B3: 3.67226
Sterimol/B4: 7.20651	Sterimol/L: 14.2359

Surface and Volume Properties
Accessible surface: 468.178	Positive charged surface: 302.521	Negative charged surface: 165.657	Volume: 229.625
Hydrophobic surface: 421.483	Hydrophilic surface: 46.695

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.