MMsINC Database Search


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MMsINC code: MMs03210839

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(CCCC)c1ccc(N)cc1

InChI:

InChI=1/C11H15NO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6021 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.65024	SlogP: 2.6417	Reactive groups: 0

Topological Properties
Globularity: 0.0180146	Sterimol/B1: 2.37532	Sterimol/B2: 2.37655	Sterimol/B3: 3.72625
Sterimol/B4: 4.01279	Sterimol/L: 14.5784

Surface and Volume Properties
Accessible surface: 412.938	Positive charged surface: 280.758	Negative charged surface: 132.18	Volume: 191.375
Hydrophobic surface: 296.888	Hydrophilic surface: 116.05

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.