MMsINC Database Search


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MMsINC code: MMs02791477

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OCc1cc(ccc1)-c1cc(NC)ccc1

InChI:

InChI=1/C14H15NO/c1-15-14-7-3-6-13(9-14)12-5-2-4-11(8-12)10-16/h2-9,15-16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9504 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.37874	SlogP: 3.154	Reactive groups: 0

Topological Properties
Globularity: 0.0141663	Sterimol/B1: 2.39474	Sterimol/B2: 2.80649	Sterimol/B3: 4.51072
Sterimol/B4: 5.01728	Sterimol/L: 14.525

Surface and Volume Properties
Accessible surface: 453.744	Positive charged surface: 289.211	Negative charged surface: 153.463	Volume: 224
Hydrophobic surface: 367.125	Hydrophilic surface: 86.619

Pharmacophoric Properties
Hydrogen bond donors: 2	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.