MMsINC Database Search


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MMsINC code: MMs01745069

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cccc(-c2nc(N(CC)CC)c3c(n2)cccc3)c1O

InChI:

InChI=1/C19H21N3O2/c1-4-22(5-2)19-13-9-6-7-11-15(13)20-18(21-19)14-10-8-12-16(24-3)17(14)23/h6-12,23H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.885 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -5.4016	SlogP: 3.8572	Reactive groups: 0

Topological Properties
Globularity: 0.0887114	Sterimol/B1: 2.35917	Sterimol/B2: 3.76044	Sterimol/B3: 6.28638
Sterimol/B4: 7.62434	Sterimol/L: 15.4012

Surface and Volume Properties
Accessible surface: 576.387	Positive charged surface: 396.789	Negative charged surface: 172.859	Volume: 322.625
Hydrophobic surface: 462.286	Hydrophilic surface: 114.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.