MMsINC Database Search


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MMsINC code: MMs02128728

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C1N(c2c(CC1)cccc2)Cc1ccccc1

InChI:

InChI=1/C16H15NO/c18-16-11-10-14-8-4-5-9-15(14)17(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7515 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.31467	SlogP: 3.43237	Reactive groups: 0

Topological Properties
Globularity: 0.19646	Sterimol/B1: 2.20631	Sterimol/B2: 4.11896	Sterimol/B3: 5.0058
Sterimol/B4: 5.71524	Sterimol/L: 11.7025

Surface and Volume Properties
Accessible surface: 451.046	Positive charged surface: 264.758	Negative charged surface: 186.288	Volume: 242.25
Hydrophobic surface: 413.848	Hydrophilic surface: 37.198

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.