MMsINC Database Search


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MMsINC code: MMs03045119

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC)c1ccccc1-n1nc(c2CCCCNc12)Cc1ccc(OC)cc1

InChI:

InChI=1/C23H27N3O2/c1-3-28-22-10-5-4-9-21(22)26-23-19(8-6-7-15-24-23)20(25-26)16-17-11-13-18(27-2)14-12-17/h4-5,9-14,24H,3,6-8,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.037 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -4.61774	SlogP: 4.61854	Reactive groups: 0

Topological Properties
Globularity: 0.137603	Sterimol/B1: 2.48663	Sterimol/B2: 3.02496	Sterimol/B3: 5.21869
Sterimol/B4: 11.3039	Sterimol/L: 16.2596

Surface and Volume Properties
Accessible surface: 654.633	Positive charged surface: 467.707	Negative charged surface: 186.926	Volume: 382.5
Hydrophobic surface: 596.959	Hydrophilic surface: 57.674

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.