MMsINC Database Search


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MMsINC code: MMs00915677

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)NCCN(CC)CC)C

InChI:

InChI=1/C18H25N3O3/c1-4-21(5-2)11-10-19-16(22)12-14-13-8-6-7-9-15(13)20(3)17(14)18(23)24/h6-9H,4-5,10-12H2,1-3H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0865 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -2.45102	SlogP: 2.23617	Reactive groups: 0

Topological Properties
Globularity: 0.0661976	Sterimol/B1: 2.2804	Sterimol/B2: 4.42805	Sterimol/B3: 5.64116
Sterimol/B4: 7.10957	Sterimol/L: 16.0762

Surface and Volume Properties
Accessible surface: 623.012	Positive charged surface: 442.503	Negative charged surface: 177.364	Volume: 332.25
Hydrophobic surface: 458.318	Hydrophilic surface: 164.694

Pharmacophoric Properties
Hydrogen bond donors: 3	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.