MMsINC Database Search


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MMsINC code: MMs02350471

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C1N(c2c(cccc2)C(CC)=C1C)C

InChI:

InChI=1/C13H15NO/c1-4-10-9(2)13(15)14(3)12-8-6-5-7-11(10)12/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5197 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.97177	SlogP: 2.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0740965	Sterimol/B1: 2.11671	Sterimol/B2: 3.7037	Sterimol/B3: 4.04679
Sterimol/B4: 6.25197	Sterimol/L: 10.3855

Surface and Volume Properties
Accessible surface: 406.512	Positive charged surface: 267.017	Negative charged surface: 139.494	Volume: 211.375
Hydrophobic surface: 349.396	Hydrophilic surface: 57.116

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.