MMsINC Database Search


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MMsINC code: MMs03806648

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

OC1C(NC(=O)NC1CCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-18-16(12-11-14-7-3-1-4-8-14)20-19(23)21-17(18)13-15-9-5-2-6-10-15/h1-10,16-18,22H,11-13H2,(H2,20,21,23)/t16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3722 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.41114	SlogP: 2.27274	Reactive groups: 0

Topological Properties
Globularity: 0.130863	Sterimol/B1: 2.84273	Sterimol/B2: 3.62998	Sterimol/B3: 4.71941
Sterimol/B4: 7.38497	Sterimol/L: 14.7198

Surface and Volume Properties
Accessible surface: 576.208	Positive charged surface: 338.292	Negative charged surface: 237.916	Volume: 312.375
Hydrophobic surface: 464.797	Hydrophilic surface: 111.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.