MMsINC Database Search


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MMsINC code: MMs00343334

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1CNCCNC(=O)c1ccncc1

InChI:

InChI=1/C17H21N3O2/c1-2-22-16-6-4-3-5-15(16)13-19-11-12-20-17(21)14-7-9-18-10-8-14/h3-10,19H,2,11-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1193 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.1853	SlogP: 2.2663	Reactive groups: 0

Topological Properties
Globularity: 0.05452	Sterimol/B1: 2.35438	Sterimol/B2: 3.61373	Sterimol/B3: 4.24664
Sterimol/B4: 8.58337	Sterimol/L: 18.1529

Surface and Volume Properties
Accessible surface: 599.491	Positive charged surface: 427.299	Negative charged surface: 172.192	Volume: 306.125
Hydrophobic surface: 501.883	Hydrophilic surface: 97.608

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

MMs00343335
ASINEX-ZINC04498111