MMsINC Database Search


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MMsINC code: MMs01942029

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(C)c1c2cc([nH]c2ccc1)C(=O)NC1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C18H23N3O4/c1-3-25-18(23)21-9-7-12(8-10-21)19-17(22)15-11-13-14(20-15)5-4-6-16(13)24-2/h4-6,11-12,20H,3,7-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9265 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.0472	SlogP: 2.5272	Reactive groups: 0

Topological Properties
Globularity: 0.0547086	Sterimol/B1: 2.29099	Sterimol/B2: 2.86208	Sterimol/B3: 5.56904
Sterimol/B4: 6.01138	Sterimol/L: 20.0721

Surface and Volume Properties
Accessible surface: 630.201	Positive charged surface: 456.099	Negative charged surface: 168.943	Volume: 330.25
Hydrophobic surface: 502.396	Hydrophilic surface: 127.805

Pharmacophoric Properties
Hydrogen bond donors: 2	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.