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MMsINC code: MMs01388552

Type: Tautomer
Formula: C₁₉H₂₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(C(=O)N1CCCC1)C

InChI:

InChI=1/C19H27N3O3/c1-15(19(23)22-6-2-3-7-22)21-10-8-20(9-11-21)13-16-4-5-17-18(12-16)25-14-24-17/h4-5,12,15H,2-3,6-11,13-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.851 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -2.20433	SlogP: 1.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0750469	Sterimol/B1: 2.18098	Sterimol/B2: 4.42451	Sterimol/B3: 4.77629
Sterimol/B4: 5.48112	Sterimol/L: 18.4587

Surface and Volume Properties
Accessible surface: 604.395	Positive charged surface: 472.037	Negative charged surface: 132.358	Volume: 339.5
Hydrophobic surface: 497.247	Hydrophilic surface: 107.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01388551
ENAMINE-ZINC03349358