MMsINC Database Search


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MMsINC code: MMs00003971

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13NO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5564 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.29891	SlogP: 2.883	Reactive groups: 0

Topological Properties
Globularity: 0.0735009	Sterimol/B1: 3.3595	Sterimol/B2: 3.61712	Sterimol/B3: 3.61919
Sterimol/B4: 5.17864	Sterimol/L: 14.3248

Surface and Volume Properties
Accessible surface: 451.928	Positive charged surface: 247.309	Negative charged surface: 204.619	Volume: 219.25
Hydrophobic surface: 405.398	Hydrophilic surface: 46.53

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.