MMsINC Database Search


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MMsINC code: MMs00433058

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(\N=C(/C)\c1ccccc1)C(=O)C1CC1c1ccccc1

InChI:

InChI=1/C18H17NO2/c1-13(14-8-4-2-5-9-14)19-21-18(20)17-12-16(17)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3/b19-13-/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.445 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.0315	SlogP: 3.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0644156	Sterimol/B1: 2.04111	Sterimol/B2: 3.38329	Sterimol/B3: 3.76306
Sterimol/B4: 7.88721	Sterimol/L: 15.3613

Surface and Volume Properties
Accessible surface: 534.425	Positive charged surface: 319.315	Negative charged surface: 215.11	Volume: 282
Hydrophobic surface: 485.051	Hydrophilic surface: 49.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.