MMsINC Database Search


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MMsINC code: MMs02631256

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

Oc1ccc(\N=C\c2cc(ccc2)C)cc1

InChI:

InChI=1/C14H13NO/c1-11-3-2-4-12(9-11)10-15-13-5-7-14(16)8-6-13/h2-10,16H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8721 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.42159	SlogP: 3.45122	Reactive groups: 0

Topological Properties
Globularity: 0.025509	Sterimol/B1: 2.48283	Sterimol/B2: 2.54146	Sterimol/B3: 3.11669
Sterimol/B4: 5.72721	Sterimol/L: 15.2759

Surface and Volume Properties
Accessible surface: 456.236	Positive charged surface: 268.423	Negative charged surface: 187.813	Volume: 220.875
Hydrophobic surface: 388.902	Hydrophilic surface: 67.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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.