MMsINC Database Search


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MMsINC code: MMs01025340

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3793 kcal/mol

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

Topological Properties
Globularity: 0.05561	Sterimol/B1: 2.9974	Sterimol/B2: 4.06605	Sterimol/B3: 4.39454
Sterimol/B4: 6.57709	Sterimol/L: 18.5319

Surface and Volume Properties
Accessible surface: 607.944	Positive charged surface: 407.429	Negative charged surface: 200.516	Volume: 327.875
Hydrophobic surface: 490.332	Hydrophilic surface: 117.612

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.