MMsINC Database Search


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MMsINC code: MMs00488151

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O2/c1-12-3-7-14(8-4-12)19-16-11-17(21)20(18(16)22)15-9-5-13(2)6-10-15/h3-10,16,19H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4567 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.43769	SlogP: 3.04744	Reactive groups: 0

Topological Properties
Globularity: 0.0777634	Sterimol/B1: 2.45228	Sterimol/B2: 3.62404	Sterimol/B3: 3.63781
Sterimol/B4: 6.89206	Sterimol/L: 17.0347

Surface and Volume Properties
Accessible surface: 556.142	Positive charged surface: 322.368	Negative charged surface: 233.774	Volume: 294.125
Hydrophobic surface: 476.428	Hydrophilic surface: 79.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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.