MMsINC Database Search


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MMsINC code: MMs01171102

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)N(CCC)CCC)-c2ccccc2)cc1

InChI:

InChI=1/C23H27N3O2/c1-4-15-25(16-5-2)23(27)22-17-21(18-9-7-6-8-10-18)24-26(22)19-11-13-20(28-3)14-12-19/h6-14,17H,4-5,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.16 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.23537	SlogP: 4.8101	Reactive groups: 0

Topological Properties
Globularity: 0.0744505	Sterimol/B1: 2.47248	Sterimol/B2: 4.47318	Sterimol/B3: 4.82257
Sterimol/B4: 9.02023	Sterimol/L: 17.2164

Surface and Volume Properties
Accessible surface: 667.676	Positive charged surface: 442.584	Negative charged surface: 225.092	Volume: 386.25
Hydrophobic surface: 583.359	Hydrophilic surface: 84.317

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.