MMsINC Database Search


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MMsINC code: MMs02676833

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(CC)C)Cc1ccccc1

InChI:

InChI=1/C12H17NO/c1-3-10(2)13-12(14)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3434 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.44867	SlogP: 2.14377	Reactive groups: 0

Topological Properties
Globularity: 0.0756733	Sterimol/B1: 2.02643	Sterimol/B2: 2.80312	Sterimol/B3: 3.62641
Sterimol/B4: 5.64925	Sterimol/L: 13.3421

Surface and Volume Properties
Accessible surface: 438.715	Positive charged surface: 290.798	Negative charged surface: 147.917	Volume: 212.125
Hydrophobic surface: 365.394	Hydrophilic surface: 73.321

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.