MMsINC Database Search


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MMsINC code: MMs02306922

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(N(C)c1ccc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0429 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.12273	SlogP: 2.28614	Reactive groups: 0

Topological Properties
Globularity: 0.261478	Sterimol/B1: 3.5496	Sterimol/B2: 4.09027	Sterimol/B3: 4.09477
Sterimol/B4: 4.43761	Sterimol/L: 11.3385

Surface and Volume Properties
Accessible surface: 394.129	Positive charged surface: 260.26	Negative charged surface: 133.869	Volume: 193.5
Hydrophobic surface: 358.568	Hydrophilic surface: 35.561

Pharmacophoric Properties
Hydrogen bond donors: 0	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.