MMsINC Database Search


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MMsINC code: MMs03011494

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1c(cccc1C(C)C)C(C)C

InChI:

InChI=1/C23H27N3O3/c1-15(2)17-8-7-9-18(16(3)4)23(17)25-21(27)13-29-22(28)12-26-14-24-19-10-5-6-11-20(19)26/h5-11,14-16H,12-13H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.911 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -6.48501	SlogP: 4.7314	Reactive groups: 1

Topological Properties
Globularity: 0.0527687	Sterimol/B1: 2.36174	Sterimol/B2: 2.64056	Sterimol/B3: 4.91414
Sterimol/B4: 9.14936	Sterimol/L: 18.7001

Surface and Volume Properties
Accessible surface: 703.881	Positive charged surface: 457.847	Negative charged surface: 246.034	Volume: 394.875
Hydrophobic surface: 541.103	Hydrophilic surface: 162.778

Pharmacophoric Properties
Hydrogen bond donors: 1	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.