MMsINC Database Search


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MMsINC code: MMs03243305

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1CC(C(OCC)c2ccccc2)C(n2nnc3c2cccc3)C1

InChI:

InChI=1/C19H21N3O2/c1-2-24-19(14-8-4-3-5-9-14)15-12-23-13-18(15)22-17-11-7-6-10-16(17)20-21-22/h3-11,15,18-19H,2,12-13H2,1H3/t15-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6147 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.65623	SlogP: 3.5876	Reactive groups: 0

Topological Properties
Globularity: 0.175983	Sterimol/B1: 2.29108	Sterimol/B2: 3.14858	Sterimol/B3: 5.31738
Sterimol/B4: 8.67633	Sterimol/L: 15.1787

Surface and Volume Properties
Accessible surface: 558.501	Positive charged surface: 343.831	Negative charged surface: 214.67	Volume: 318.75
Hydrophobic surface: 468.909	Hydrophilic surface: 89.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.