MMsINC Database Search


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MMsINC code: MMs03198011

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(NC(Cc1ccccc1)C)\C=C/c1ccccc1

InChI:

InChI=1/C18H19NO/c1-15(14-17-10-6-3-7-11-17)19-18(20)13-12-16-8-4-2-5-9-16/h2-13,15H,14H2,1H3,(H,19,20)/b13-12-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1873 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.19341	SlogP: 3.44717	Reactive groups: 0

Topological Properties
Globularity: 0.157246	Sterimol/B1: 2.18707	Sterimol/B2: 3.84496	Sterimol/B3: 4.55249
Sterimol/B4: 7.51566	Sterimol/L: 13.57

Surface and Volume Properties
Accessible surface: 523.308	Positive charged surface: 309.844	Negative charged surface: 213.464	Volume: 283.375
Hydrophobic surface: 485.758	Hydrophilic surface: 37.55

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.