MMsINC Database Search


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MMsINC code: MMs03211187

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O1C(C1CCC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C14H15NO/c1-2-5-13-14(16-13)12-9-8-10-6-3-4-7-11(10)15-12/h3-4,6-9,13-14H,2,5H2,1H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5571 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.43558	SlogP: 3.5703	Reactive groups: 1

Topological Properties
Globularity: 0.10421	Sterimol/B1: 2.42365	Sterimol/B2: 2.4419	Sterimol/B3: 4.58997
Sterimol/B4: 6.77242	Sterimol/L: 12.4549

Surface and Volume Properties
Accessible surface: 445.22	Positive charged surface: 275.445	Negative charged surface: 164.59	Volume: 224.25
Hydrophobic surface: 386.079	Hydrophilic surface: 59.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.