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MMsINC code: MMs01052547

Type: Neutral
Formula: C₁₉H₂₉N₃O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)N1CCC(CC1)CN1CCCC1

InChI:

InChI=1/C19H29N3O3/c1-24-16-5-6-17(18(13-16)25-2)20-19(23)22-11-7-15(8-12-22)14-21-9-3-4-10-21/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5516 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -2.50194	SlogP: 3.0435	Reactive groups: 0

Topological Properties
Globularity: 0.036063	Sterimol/B1: 2.99734	Sterimol/B2: 3.6079	Sterimol/B3: 4.03978
Sterimol/B4: 7.01713	Sterimol/L: 20.0889

Surface and Volume Properties
Accessible surface: 643.091	Positive charged surface: 541.236	Negative charged surface: 101.855	Volume: 349.125
Hydrophobic surface: 596.963	Hydrophilic surface: 46.128

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

MMs01052548
CHEMDIV-ZINC06877295