MMsINC Database Search


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MMsINC code: MMs02592179

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O(CC(C)C)c1ccc(NCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H24N2O2/c1-14(2)13-23-18-10-8-16(9-11-18)20-12-19(22)21-17-6-4-15(3)5-7-17/h4-11,14,20H,12-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6127 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -4.43282	SlogP: 4.08042	Reactive groups: 0

Topological Properties
Globularity: 0.0136024	Sterimol/B1: 3.04165	Sterimol/B2: 3.15473	Sterimol/B3: 4.23246
Sterimol/B4: 4.2797	Sterimol/L: 21.5761

Surface and Volume Properties
Accessible surface: 634.551	Positive charged surface: 415.527	Negative charged surface: 219.024	Volume: 329.25
Hydrophobic surface: 524.878	Hydrophilic surface: 109.673

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

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.