MMsINC Database Search


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MMsINC code: MMs00761007

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4217 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -2.61951	SlogP: 2.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0614492	Sterimol/B1: 2.41706	Sterimol/B2: 2.99507	Sterimol/B3: 4.36273
Sterimol/B4: 8.62343	Sterimol/L: 17.8937

Surface and Volume Properties
Accessible surface: 636.246	Positive charged surface: 450.709	Negative charged surface: 185.537	Volume: 346.25
Hydrophobic surface: 537.268	Hydrophilic surface: 98.978

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