MMsINC Database Search


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MMsINC code: MMs02646221

Type: Neutral
Formula: C₁₉H₂₉N₃O₃

SMILES:

O(CC(=O)Nc1cc(C(=O)N(CC)CC)c(N2CCCCC2)cc1)C

InChI:

InChI=1/C19H29N3O3/c1-4-21(5-2)19(24)16-13-15(20-18(23)14-25-3)9-10-17(16)22-11-7-6-8-12-22/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.034 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.10573	SlogP: 2.7438	Reactive groups: 0

Topological Properties
Globularity: 0.120982	Sterimol/B1: 2.43411	Sterimol/B2: 2.67291	Sterimol/B3: 6.05745
Sterimol/B4: 9.36152	Sterimol/L: 17.2795

Surface and Volume Properties
Accessible surface: 631.865	Positive charged surface: 492.842	Negative charged surface: 139.023	Volume: 354
Hydrophobic surface: 507.168	Hydrophilic surface: 124.697

Pharmacophoric Properties
Hydrogen bond donors: 1	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.