MMsINC Database Search


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MMsINC code: MMs02310802

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(C(C(C)C)c1ncccc1)CC

InChI:

InChI=1/C12H17NO/c1-4-11(14)12(9(2)3)10-7-5-6-8-13-10/h5-9,12H,4H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.499 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.08738	SlogP: 2.8003	Reactive groups: 1

Topological Properties
Globularity: 0.180764	Sterimol/B1: 2.20396	Sterimol/B2: 3.24554	Sterimol/B3: 3.38641
Sterimol/B4: 7.10601	Sterimol/L: 11.2864

Surface and Volume Properties
Accessible surface: 419.277	Positive charged surface: 286.401	Negative charged surface: 132.875	Volume: 209.75
Hydrophobic surface: 337.397	Hydrophilic surface: 81.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.