MMsINC Database Search


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MMsINC code: MMs00892404

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(cc3)C(=O)NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C23H25N3O2/c1-28-20-10-8-19(9-11-20)26-16-25-21-15-18(7-12-22(21)26)23(27)24-14-13-17-5-3-2-4-6-17/h5,7-12,15-16H,2-4,6,13-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8373 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.68631	SlogP: 4.6544	Reactive groups: 0

Topological Properties
Globularity: 0.0270788	Sterimol/B1: 2.12105	Sterimol/B2: 3.24624	Sterimol/B3: 3.95523
Sterimol/B4: 8.59882	Sterimol/L: 21.5224

Surface and Volume Properties
Accessible surface: 682.915	Positive charged surface: 471.359	Negative charged surface: 211.556	Volume: 378
Hydrophobic surface: 591.737	Hydrophilic surface: 91.178

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.