MMsINC Database Search


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MMsINC code: MMs02677435

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(c1ccc(cc1N)C)c1ccccc1

InChI:

InChI=1/C14H13NO/c1-10-7-8-12(13(15)9-10)14(16)11-5-3-2-4-6-11/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7908 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.65249	SlogP: 2.80822	Reactive groups: 0

Topological Properties
Globularity: 0.140625	Sterimol/B1: 2.93605	Sterimol/B2: 3.07079	Sterimol/B3: 4.40105
Sterimol/B4: 4.48089	Sterimol/L: 13.5618

Surface and Volume Properties
Accessible surface: 429.102	Positive charged surface: 246.358	Negative charged surface: 182.744	Volume: 216.875
Hydrophobic surface: 353.145	Hydrophilic surface: 75.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.