MMsINC Database Search


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MMsINC code: MMs03045039

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O(C)c1cc(ccc1)-c1nn(c2NCCCCc12)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H25N3O/c1-15-10-11-18(13-16(15)2)25-22-20(9-4-5-12-23-22)21(24-25)17-7-6-8-19(14-17)26-3/h6-8,10-11,13-14,23H,4-5,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.097 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.62732	SlogP: 4.91291	Reactive groups: 0

Topological Properties
Globularity: 0.057744	Sterimol/B1: 2.71338	Sterimol/B2: 4.09442	Sterimol/B3: 4.14111
Sterimol/B4: 8.52235	Sterimol/L: 16.6825

Surface and Volume Properties
Accessible surface: 635.539	Positive charged surface: 434.012	Negative charged surface: 201.527	Volume: 354.5
Hydrophobic surface: 591.024	Hydrophilic surface: 44.515

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.