MMsINC Database Search


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MMsINC code: MMs00268878

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)NCCNCCO)cccc2

InChI:

InChI=1/C17H23N3O4/c1-2-10-20-13-6-4-3-5-12(13)15(22)14(17(20)24)16(23)19-8-7-18-9-11-21/h3-6,18,21-22H,2,7-11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0532 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.05882	SlogP: 0.4104	Reactive groups: 0

Topological Properties
Globularity: 0.0355741	Sterimol/B1: 2.30936	Sterimol/B2: 3.33436	Sterimol/B3: 3.90575
Sterimol/B4: 9.11977	Sterimol/L: 18.0722

Surface and Volume Properties
Accessible surface: 616.247	Positive charged surface: 437.875	Negative charged surface: 178.372	Volume: 320.375
Hydrophobic surface: 423.409	Hydrophilic surface: 192.838

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00268879
ASINEX-ZINC02319140