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ENAMINE-ZINC03444883

MMsINC code: MMs01446671

Type: Neutral
Formula: C₁₉H₂₄N₃O₃+

SMILES:

o1cccc1C([NH+]1CCCC1)CNC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H23N3O3/c23-18(14-21-19(24)15-7-2-1-3-8-15)20-13-16(17-9-6-12-25-17)22-10-4-5-11-22/h1-3,6-9,12,16H,4-5,10-11,13-14H2,(H,20,23)(H,21,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.64893	SlogP: 0.6411	Reactive groups: 0

Topological Properties
Globularity: 0.0573565	Sterimol/B1: 3.55211	Sterimol/B2: 3.78011	Sterimol/B3: 3.8065
Sterimol/B4: 5.95335	Sterimol/L: 18.5438

Surface and Volume Properties
Accessible surface: 631.54	Positive charged surface: 424.192	Negative charged surface: 207.349	Volume: 342.875
Hydrophobic surface: 533.008	Hydrophilic surface: 98.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01446672
ENAMINE-ZINC03444883