MMsINC Database Search


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MMsINC code: MMs01872085

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=CN1c2c(CCC1)cccc2CC=C

InChI:

InChI=1/C13H15NO/c1-2-5-11-6-3-7-12-8-4-9-14(10-15)13(11)12/h2-3,6-7,10H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.276 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.92106	SlogP: 2.32404	Reactive groups: 0

Topological Properties
Globularity: 0.103207	Sterimol/B1: 2.41325	Sterimol/B2: 3.67589	Sterimol/B3: 4.5214
Sterimol/B4: 5.91284	Sterimol/L: 11.3542

Surface and Volume Properties
Accessible surface: 401.796	Positive charged surface: 258.994	Negative charged surface: 142.802	Volume: 207.5
Hydrophobic surface: 316.117	Hydrophilic surface: 85.679

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.