MMsINC Database Search


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MMsINC code: MMs03154410

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCC(CC)C

InChI:

InChI=1/C19H29N3O2/c1-5-15(3)13-20-19-21-14-18(22(19)11-12-23-4)16-7-9-17(10-8-16)24-6-2/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6439 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -4.44269	SlogP: 4.3196	Reactive groups: 0

Topological Properties
Globularity: 0.0294163	Sterimol/B1: 2.83161	Sterimol/B2: 3.73966	Sterimol/B3: 3.92162
Sterimol/B4: 7.5148	Sterimol/L: 20.7311

Surface and Volume Properties
Accessible surface: 655.537	Positive charged surface: 500.705	Negative charged surface: 154.832	Volume: 351.625
Hydrophobic surface: 543.462	Hydrophilic surface: 112.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.