MMsINC Database Search


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MMsINC code: MMs00546596

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

Oc1ccccc1N1CCN(CC1)C1CC(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C20H21N3O3/c24-18-9-5-4-8-16(18)21-10-12-22(13-11-21)17-14-19(25)23(20(17)26)15-6-2-1-3-7-15/h1-9,17,24H,10-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.95 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.30558	SlogP: 1.8463	Reactive groups: 0

Topological Properties
Globularity: 0.0621164	Sterimol/B1: 3.12176	Sterimol/B2: 3.50971	Sterimol/B3: 3.96399
Sterimol/B4: 6.56372	Sterimol/L: 18.1088

Surface and Volume Properties
Accessible surface: 605.275	Positive charged surface: 384.681	Negative charged surface: 220.594	Volume: 334
Hydrophobic surface: 483.646	Hydrophilic surface: 121.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.