MMsINC Database Search


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MMsINC code: MMs01085149

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(\C=C\c1c2c([nH]c1)cccc2)C(C)C

InChI:

InChI=1/C14H15NO/c1-10(2)14(16)8-7-11-9-15-13-6-4-3-5-12(11)13/h3-10,15H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4796 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.89641	SlogP: 3.4062	Reactive groups: 1

Topological Properties
Globularity: 0.0329175	Sterimol/B1: 2.46658	Sterimol/B2: 3.30137	Sterimol/B3: 4.0812
Sterimol/B4: 5.05351	Sterimol/L: 15.0898

Surface and Volume Properties
Accessible surface: 459.212	Positive charged surface: 253.929	Negative charged surface: 199.036	Volume: 223.125
Hydrophobic surface: 343.061	Hydrophilic surface: 116.151

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.