MMsINC Database Search


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MMsINC code: MMs00430373

Type: Neutral
Formula: C₂₃H₂₉N₃O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)Nc1c(cccc1CC)CC)C(C)C

InChI:

InChI=1/C23H29N3O3/c1-6-16-9-8-10-17(7-2)22(16)24-21(27)14-26-18-11-12-25(5)19(18)13-20(26)23(28)29-15(3)4/h8-13,15H,6-7,14H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.002 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -4.4117	SlogP: 4.93404	Reactive groups: 0

Topological Properties
Globularity: 0.122433	Sterimol/B1: 2.46642	Sterimol/B2: 5.13828	Sterimol/B3: 5.60659
Sterimol/B4: 7.94014	Sterimol/L: 15.3914

Surface and Volume Properties
Accessible surface: 657.306	Positive charged surface: 429.915	Negative charged surface: 227.391	Volume: 401.25
Hydrophobic surface: 505.353	Hydrophilic surface: 151.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.