MMsINC Database Search


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MMsINC code: MMs02249920

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C1NC2C(CCCC2)c2c1cccc2

InChI:

InChI=1/C13H15NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,5,7,10,12H,3-4,6,8H2,(H,14,15)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7958 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.85881	SlogP: 2.4562	Reactive groups: 0

Topological Properties
Globularity: 0.065161	Sterimol/B1: 2.43714	Sterimol/B2: 2.92862	Sterimol/B3: 3.04677
Sterimol/B4: 6.51407	Sterimol/L: 12.1202

Surface and Volume Properties
Accessible surface: 391.918	Positive charged surface: 260.309	Negative charged surface: 131.609	Volume: 203.75
Hydrophobic surface: 324	Hydrophilic surface: 67.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.