MMsINC Database Search


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MMsINC code: MMs01892745

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

o1c2c(c(C)c1C(=O)N1CCN(CC1)c1ncccc1)C(=O)CC(C2)(C)C

InChI:

InChI=1/C21H25N3O3/c1-14-18-15(25)12-21(2,3)13-16(18)27-19(14)20(26)24-10-8-23(9-11-24)17-6-4-5-7-22-17/h4-7H,8-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.309 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.0166	SlogP: 3.10049	Reactive groups: 0

Topological Properties
Globularity: 0.0552882	Sterimol/B1: 2.14876	Sterimol/B2: 2.35629	Sterimol/B3: 4.88665
Sterimol/B4: 7.96447	Sterimol/L: 17.822

Surface and Volume Properties
Accessible surface: 629.343	Positive charged surface: 458.373	Negative charged surface: 170.97	Volume: 356.75
Hydrophobic surface: 513.965	Hydrophilic surface: 115.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.