MMsINC Database Search


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MMsINC code: MMs00735897

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CN1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C20H23N3O3/c1-26-20(25)17-9-5-6-10-18(17)21-19(24)15-22-11-13-23(14-12-22)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.081 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.73718	SlogP: 2.2339	Reactive groups: 0

Topological Properties
Globularity: 0.0697875	Sterimol/B1: 1.98591	Sterimol/B2: 3.32568	Sterimol/B3: 5.21555
Sterimol/B4: 8.30118	Sterimol/L: 19.0745

Surface and Volume Properties
Accessible surface: 636.465	Positive charged surface: 452.65	Negative charged surface: 183.815	Volume: 343.375
Hydrophobic surface: 565.995	Hydrophilic surface: 70.47

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

MMs00735898
CHEMBRIDGE-ZINC02886240