MMsINC Database Search


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MMsINC code: MMs01025338

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1c2cccnc2N(CC(=O)NCCCC)C(=O)C1c1ccccc1

InChI:

InChI=1/C19H21N3O3/c1-2-3-11-20-16(23)13-22-18-15(10-7-12-21-18)25-17(19(22)24)14-8-5-4-6-9-14/h4-10,12,17H,2-3,11,13H2,1H3,(H,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5525 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.71799	SlogP: 2.5601	Reactive groups: 0

Topological Properties
Globularity: 0.128254	Sterimol/B1: 3.88354	Sterimol/B2: 5.03919	Sterimol/B3: 5.70456
Sterimol/B4: 5.79866	Sterimol/L: 15.7838

Surface and Volume Properties
Accessible surface: 599.837	Positive charged surface: 420.036	Negative charged surface: 179.801	Volume: 325.625
Hydrophobic surface: 483.654	Hydrophilic surface: 116.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.