MMsINC Database Search


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MMsINC code: MMs00267854

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCCNCC)cccc2

InChI:

InChI=1/C15H19N3O3/c1-3-16-8-9-17-14(20)12-13(19)10-6-4-5-7-11(10)18(2)15(12)21/h4-7,16,19H,3,8-9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.726 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.05959	SlogP: 0.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0415708	Sterimol/B1: 2.83561	Sterimol/B2: 4.60236	Sterimol/B3: 4.65323
Sterimol/B4: 4.88357	Sterimol/L: 17.8277

Surface and Volume Properties
Accessible surface: 548.039	Positive charged surface: 385.892	Negative charged surface: 162.147	Volume: 278.75
Hydrophobic surface: 399.441	Hydrophilic surface: 148.598

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00267855
ASINEX-ZINC02291833