MMsINC Database Search


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MMsINC code: MMs02112517

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C(=O)c1cc([nH]c1N1CCN(CC1)c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C23H25N3O2/c1-2-28-23(27)20-17-21(18-9-5-3-6-10-18)24-22(20)26-15-13-25(14-16-26)19-11-7-4-8-12-19/h3-12,17,24H,2,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.61 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.04148	SlogP: 4.185	Reactive groups: 0

Topological Properties
Globularity: 0.0558348	Sterimol/B1: 2.53608	Sterimol/B2: 3.4176	Sterimol/B3: 3.74041
Sterimol/B4: 12.416	Sterimol/L: 18.7402

Surface and Volume Properties
Accessible surface: 679.081	Positive charged surface: 437.934	Negative charged surface: 241.147	Volume: 376.75
Hydrophobic surface: 592.694	Hydrophilic surface: 86.387

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