MMsINC Database Search


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MMsINC code: MMs02314359

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O1c2c(CN(C1)CCCC)c1c(cc2)cccc1

InChI:

InChI=1/C16H19NO/c1-2-3-10-17-11-15-14-7-5-4-6-13(14)8-9-16(15)18-12-17/h4-9H,2-3,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3789 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.08313	SlogP: 4.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0278718	Sterimol/B1: 2.5692	Sterimol/B2: 3.71391	Sterimol/B3: 4.66328
Sterimol/B4: 5.12236	Sterimol/L: 16.0023

Surface and Volume Properties
Accessible surface: 484.326	Positive charged surface: 320.552	Negative charged surface: 153.439	Volume: 255.25
Hydrophobic surface: 431.989	Hydrophilic surface: 52.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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.