MMsINC Database Search


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MMsINC code: MMs01146854

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCCC

InChI:

InChI=1/C24H29N3O3/c1-6-7-12-25-24(28)22-15-20(19-10-9-18(29-4)14-23(19)30-5)26-27(22)21-11-8-16(2)13-17(21)3/h8-11,13-15H,6-7,12H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.157 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -6.01237	SlogP: 4.70324	Reactive groups: 0

Topological Properties
Globularity: 0.0312846	Sterimol/B1: 3.51741	Sterimol/B2: 3.74103	Sterimol/B3: 3.76684
Sterimol/B4: 7.52025	Sterimol/L: 20.6915

Surface and Volume Properties
Accessible surface: 704.782	Positive charged surface: 501.367	Negative charged surface: 203.415	Volume: 413.125
Hydrophobic surface: 621.518	Hydrophilic surface: 83.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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.