MMsINC Database Search


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MMsINC code: MMs03226819

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

OC(CCC(=O)NCCc1nc2c(n1CCC(C)C)cccc2)C

InChI:

InChI=1/C19H29N3O2/c1-14(2)11-13-22-17-7-5-4-6-16(17)21-18(22)10-12-20-19(24)9-8-15(3)23/h4-7,14-15,23H,8-13H2,1-3H3,(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2609 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -3.50579	SlogP: 3.16847	Reactive groups: 0

Topological Properties
Globularity: 0.0564936	Sterimol/B1: 2.54052	Sterimol/B2: 3.12191	Sterimol/B3: 3.80319
Sterimol/B4: 9.53009	Sterimol/L: 18.7283

Surface and Volume Properties
Accessible surface: 646.172	Positive charged surface: 451.887	Negative charged surface: 194.285	Volume: 350.25
Hydrophobic surface: 473.016	Hydrophilic surface: 173.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.