MMsINC Database Search


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MMsINC code: MMs02627311

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC(C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6082 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.65935	SlogP: 2.13322	Reactive groups: 0

Topological Properties
Globularity: 0.0495314	Sterimol/B1: 3.15141	Sterimol/B2: 3.15727	Sterimol/B3: 3.27768
Sterimol/B4: 4.45329	Sterimol/L: 13.2916

Surface and Volume Properties
Accessible surface: 415.185	Positive charged surface: 255.404	Negative charged surface: 159.781	Volume: 193.625
Hydrophobic surface: 336.168	Hydrophilic surface: 79.017

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.