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MMsINC code: MMs01310168

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1N2CCCCC=C2N=C1Cc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H19N3O2/c1-12(21)18-14-8-6-13(7-9-14)11-15-17(22)20-10-4-2-3-5-16(20)19-15/h5-9H,2-4,10-11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3959 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.33253	SlogP: 2.49597	Reactive groups: 0

Topological Properties
Globularity: 0.0562548	Sterimol/B1: 3.44997	Sterimol/B2: 3.65938	Sterimol/B3: 3.88664
Sterimol/B4: 6.03788	Sterimol/L: 17.2177

Surface and Volume Properties
Accessible surface: 555.296	Positive charged surface: 375.883	Negative charged surface: 179.413	Volume: 288
Hydrophobic surface: 431.889	Hydrophilic surface: 123.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01310169
ENAMINE-ZINC03216212