MMsINC Database Search


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MMsINC code: MMs00984360

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2O2/c1-25-19-11-7-10-18(14-19)16-22-21(24)20(23-12-5-6-13-23)15-17-8-3-2-4-9-17/h2-14,20H,15-16H2,1H3,(H,22,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4826 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.54233	SlogP: 3.95877	Reactive groups: 0

Topological Properties
Globularity: 0.0777818	Sterimol/B1: 3.14224	Sterimol/B2: 3.52451	Sterimol/B3: 4.23074
Sterimol/B4: 6.22372	Sterimol/L: 17.7548

Surface and Volume Properties
Accessible surface: 619.99	Positive charged surface: 400.307	Negative charged surface: 219.683	Volume: 343
Hydrophobic surface: 559.419	Hydrophilic surface: 60.571

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.