MMsINC Database Search


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MMsINC code: MMs00991570

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)Cn1cccc1C(=O)c1ccccc1

InChI:

InChI=1/C21H20N2O3/c1-26-19-12-6-5-10-17(19)14-22-20(24)15-23-13-7-11-18(23)21(25)16-8-3-2-4-9-16/h2-13H,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3407 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -3.93869	SlogP: 3.5769	Reactive groups: 0

Topological Properties
Globularity: 0.0495025	Sterimol/B1: 2.16967	Sterimol/B2: 3.02145	Sterimol/B3: 3.91611
Sterimol/B4: 8.97452	Sterimol/L: 17.3322

Surface and Volume Properties
Accessible surface: 639.585	Positive charged surface: 397.476	Negative charged surface: 242.109	Volume: 343.125
Hydrophobic surface: 554.008	Hydrophilic surface: 85.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.