MMsINC Database Search


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MMsINC code: MMs02664154

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(Nc1ccccc1C)C(CC)C

InChI:

InChI=1/C12H17NO/c1-4-9(2)12(14)13-11-8-6-5-7-10(11)3/h5-9H,4H2,1-3H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7846 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.67356	SlogP: 2.97962	Reactive groups: 0

Topological Properties
Globularity: 0.03612	Sterimol/B1: 2.66279	Sterimol/B2: 3.1643	Sterimol/B3: 4.13992
Sterimol/B4: 4.61648	Sterimol/L: 13.431

Surface and Volume Properties
Accessible surface: 423.966	Positive charged surface: 269.549	Negative charged surface: 154.417	Volume: 209.5
Hydrophobic surface: 355.614	Hydrophilic surface: 68.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.