MMsINC Database Search


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MMsINC code: MMs00463429

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N(CC(=O)N2C1CCC2)Cc1ccc(cc1)C

InChI:

InChI=1/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5923 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.66674	SlogP: 1.59462	Reactive groups: 0

Topological Properties
Globularity: 0.0812239	Sterimol/B1: 2.31637	Sterimol/B2: 3.43626	Sterimol/B3: 4.93891
Sterimol/B4: 5.33784	Sterimol/L: 14.8924

Surface and Volume Properties
Accessible surface: 488.796	Positive charged surface: 335.737	Negative charged surface: 153.059	Volume: 256.375
Hydrophobic surface: 409.81	Hydrophilic surface: 78.986

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.