MMsINC Database Search


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MMsINC code: MMs00279695

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C17H21N3O3/c21-17(18-7-4-8-20-9-11-22-12-10-20)15-13-16(23-19-15)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4113 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.1166	SlogP: 1.7937	Reactive groups: 0

Topological Properties
Globularity: 0.0139203	Sterimol/B1: 3.1072	Sterimol/B2: 3.25076	Sterimol/B3: 3.71408
Sterimol/B4: 4.3405	Sterimol/L: 21.088

Surface and Volume Properties
Accessible surface: 602.713	Positive charged surface: 415.118	Negative charged surface: 187.594	Volume: 304.625
Hydrophobic surface: 504.649	Hydrophilic surface: 98.064

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

MMs00279696
ASINEX-ZINC02863629