MMsINC Database Search


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MMsINC code: MMs00258330

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)NCCN(CC)CC)cccc2

InChI:

InChI=1/C18H25N3O3/c1-4-20(5-2)12-11-19-17(23)15-16(22)13-9-7-8-10-14(13)21(6-3)18(15)24/h7-10,22H,4-6,11-12H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8678 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -2.84496	SlogP: 1.7802	Reactive groups: 0

Topological Properties
Globularity: 0.0632335	Sterimol/B1: 2.37988	Sterimol/B2: 2.86346	Sterimol/B3: 5.12537
Sterimol/B4: 7.67802	Sterimol/L: 17.1066

Surface and Volume Properties
Accessible surface: 616.094	Positive charged surface: 417.133	Negative charged surface: 198.962	Volume: 331.5
Hydrophobic surface: 446.512	Hydrophilic surface: 169.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00258331
ASINEX-ZINC01812697