MMsINC Database Search


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MMsINC code: MMs00388223

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O1CCN(CC1)CCCNC(=O)C1=CNc2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C18H23N3O4/c1-24-13-3-4-16-14(11-13)17(22)15(12-20-16)18(23)19-5-2-6-21-7-9-25-10-8-21/h3-4,11-12H,2,5-10H2,1H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8551 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -2.53134	SlogP: 1.0258	Reactive groups: 1

Topological Properties
Globularity: 0.0178694	Sterimol/B1: 2.55189	Sterimol/B2: 2.92826	Sterimol/B3: 3.4491
Sterimol/B4: 8.28313	Sterimol/L: 19.1889

Surface and Volume Properties
Accessible surface: 621.512	Positive charged surface: 477.093	Negative charged surface: 144.419	Volume: 328.25
Hydrophobic surface: 505.135	Hydrophilic surface: 116.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00388224
ASINEX-ZINC04861561