MMsINC Database Search


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MMsINC code: MMs00340947

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCCCNC(=O)c1cccnc1)c1cc(ccc1)C

InChI:

InChI=1/C17H19N3O2/c1-13-5-2-6-14(11-13)16(21)19-9-4-10-20-17(22)15-7-3-8-18-12-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2902 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.88903	SlogP: 1.93992	Reactive groups: 0

Topological Properties
Globularity: 0.00548048	Sterimol/B1: 2.37836	Sterimol/B2: 2.51238	Sterimol/B3: 3.40518
Sterimol/B4: 5.14638	Sterimol/L: 20.561

Surface and Volume Properties
Accessible surface: 593.641	Positive charged surface: 389.719	Negative charged surface: 203.922	Volume: 296.375
Hydrophobic surface: 488.168	Hydrophilic surface: 105.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.