MMsINC Database Search


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MMsINC code: MMs00422718

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCCNC(=O)Cc1ccccc1)c1ccc(nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7881 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.5882	SlogP: 1.47869	Reactive groups: 0

Topological Properties
Globularity: 0.0260559	Sterimol/B1: 2.42871	Sterimol/B2: 3.61781	Sterimol/B3: 3.6179
Sterimol/B4: 5.99902	Sterimol/L: 20.0438

Surface and Volume Properties
Accessible surface: 596.176	Positive charged surface: 391.476	Negative charged surface: 204.7	Volume: 299.375
Hydrophobic surface: 493.043	Hydrophilic surface: 103.133

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.