MMsINC Database Search


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MMsINC code: MMs02361727

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O(CCc1ccccc1)c1cc(N)ccc1

InChI:

InChI=1/C14H15NO/c15-13-7-4-8-14(11-13)16-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0753 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.98551	SlogP: 2.89027	Reactive groups: 0

Topological Properties
Globularity: 0.061811	Sterimol/B1: 3.61703	Sterimol/B2: 3.62073	Sterimol/B3: 3.71802
Sterimol/B4: 4.18934	Sterimol/L: 15.4454

Surface and Volume Properties
Accessible surface: 465.532	Positive charged surface: 286.389	Negative charged surface: 179.143	Volume: 224.5
Hydrophobic surface: 398.08	Hydrophilic surface: 67.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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.