MMsINC Database Search


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MMsINC code: MMs00071192

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCN2CCOCC2)c1C

InChI:

InChI=1/C17H21N3O3/c1-13-15(16(19-23-13)14-5-3-2-4-6-14)17(21)18-7-8-20-9-11-22-12-10-20/h2-6H,7-12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7573 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.0753	SlogP: 1.71202	Reactive groups: 0

Topological Properties
Globularity: 0.0573301	Sterimol/B1: 2.22344	Sterimol/B2: 3.47196	Sterimol/B3: 3.61724
Sterimol/B4: 10.3037	Sterimol/L: 15.3272

Surface and Volume Properties
Accessible surface: 580.182	Positive charged surface: 384.673	Negative charged surface: 195.509	Volume: 306.5
Hydrophobic surface: 499.68	Hydrophilic surface: 80.502

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

MMs00071193
ASINEX-ZINC00081260