MMsINC Database Search


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MMsINC code: MMs03412285

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(N)Cc1c2CCCCc2ccc1

InChI:

InChI=1/C12H15NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h3,5-6H,1-2,4,7-8H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9669 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -3.57471	SlogP: 1.59311	Reactive groups: 0

Topological Properties
Globularity: 0.117324	Sterimol/B1: 2.56078	Sterimol/B2: 3.0326	Sterimol/B3: 3.43337
Sterimol/B4: 7.40447	Sterimol/L: 10.9122

Surface and Volume Properties
Accessible surface: 398.014	Positive charged surface: 276.843	Negative charged surface: 121.17	Volume: 195.375
Hydrophobic surface: 298.22	Hydrophilic surface: 99.794

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.