MMsINC Database Search


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MMsINC code: MMs02215198

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1cccnc1)Cc1ccc(cc1)C

InChI:

InChI=1/C14H13NO2/c1-11-4-6-12(7-5-11)10-17-14(16)13-3-2-8-15-9-13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2443 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.75029	SlogP: 3.01342	Reactive groups: 0

Topological Properties
Globularity: 0.0608226	Sterimol/B1: 2.91246	Sterimol/B2: 3.61705	Sterimol/B3: 3.61842
Sterimol/B4: 5.07257	Sterimol/L: 15.7272

Surface and Volume Properties
Accessible surface: 474.821	Positive charged surface: 300.88	Negative charged surface: 173.942	Volume: 228.75
Hydrophobic surface: 416.318	Hydrophilic surface: 58.503

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.