MMsINC Database Search


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MMsINC code: MMs00045413

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(Cc1ncccc1)C(C)(C)C

InChI:

InChI=1/C11H15NO/c1-11(2,3)10(13)8-9-6-4-5-7-12-9/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.411 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.25871	SlogP: 2.23927	Reactive groups: 1

Topological Properties
Globularity: 0.113525	Sterimol/B1: 2.50728	Sterimol/B2: 2.89556	Sterimol/B3: 4.55673
Sterimol/B4: 4.74832	Sterimol/L: 12.1825

Surface and Volume Properties
Accessible surface: 400.872	Positive charged surface: 266.896	Negative charged surface: 133.976	Volume: 191
Hydrophobic surface: 320.908	Hydrophilic surface: 79.964

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