MMsINC Database Search


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MMsINC code: MMs02819079

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(C)c1cc2n(c3c(c2cc1)cccc3)CC

InChI:

InChI=1/C16H15NO/c1-3-17-15-7-5-4-6-13(15)14-9-8-12(11(2)18)10-16(14)17/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1598 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -4.05495	SlogP: 4.2834	Reactive groups: 0

Topological Properties
Globularity: 0.0329935	Sterimol/B1: 2.05162	Sterimol/B2: 2.54989	Sterimol/B3: 3.40521
Sterimol/B4: 7.92868	Sterimol/L: 14.1955

Surface and Volume Properties
Accessible surface: 467.297	Positive charged surface: 258.268	Negative charged surface: 197.377	Volume: 244.25
Hydrophobic surface: 402.865	Hydrophilic surface: 64.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.