MMsINC Database Search


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MMsINC code: MMs00343293

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(C)c1ccccc1CNCCNC(=O)c1ccncc1

InChI:

InChI=1/C16H19N3O2/c1-21-15-5-3-2-4-14(15)12-18-10-11-19-16(20)13-6-8-17-9-7-13/h2-9,18H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4946 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -1.85809	SlogP: 1.8762	Reactive groups: 0

Topological Properties
Globularity: 0.0526711	Sterimol/B1: 2.30766	Sterimol/B2: 3.33439	Sterimol/B3: 4.36972
Sterimol/B4: 7.15133	Sterimol/L: 18.2446

Surface and Volume Properties
Accessible surface: 570.742	Positive charged surface: 419.592	Negative charged surface: 151.15	Volume: 286.5
Hydrophobic surface: 492.021	Hydrophilic surface: 78.721

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

MMs00343294
ASINEX-ZINC04498081