MMsINC Database Search


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MMsINC code: MMs00494225

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C1NC(c2c(C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H15NO/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)10-15(18)17-16/h2-9,16H,10H2,1H3,(H,17,18)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5812 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.9567	SlogP: 2.85219	Reactive groups: 0

Topological Properties
Globularity: 0.188377	Sterimol/B1: 2.37401	Sterimol/B2: 4.74215	Sterimol/B3: 4.83624
Sterimol/B4: 5.58726	Sterimol/L: 12.4653

Surface and Volume Properties
Accessible surface: 457.976	Positive charged surface: 263.314	Negative charged surface: 194.662	Volume: 242.125
Hydrophobic surface: 388.137	Hydrophilic surface: 69.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.