MMsINC Database Search


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MMsINC code: MMs00137392

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

o1nc(nc1CCC)-c1ccc(nc1OCC)-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O2/c1-4-6-17-21-18(22-24-17)15-11-12-16(20-19(15)23-5-2)14-9-7-13(3)8-10-14/h7-12H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9512 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -6.361	SlogP: 4.45819	Reactive groups: 0

Topological Properties
Globularity: 0.0161789	Sterimol/B1: 2.47381	Sterimol/B2: 3.0257	Sterimol/B3: 3.30959
Sterimol/B4: 8.50818	Sterimol/L: 19.4301

Surface and Volume Properties
Accessible surface: 621.65	Positive charged surface: 401.875	Negative charged surface: 214.522	Volume: 322.875
Hydrophobic surface: 516.427	Hydrophilic surface: 105.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.