MMsINC Database Search


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MMsINC code: MMs02940669

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

o1nc(nc1-c1ccc(cc1)C1CCC(CC1)CCC)-c1cccnc1

InChI:

InChI=1/C22H25N3O/c1-2-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-24-21(25-26-22)20-5-3-14-23-15-20/h3,5,10-17H,2,4,6-9H2,1H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6161 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -9.27307	SlogP: 5.8725	Reactive groups: 0

Topological Properties
Globularity: 0.0313203	Sterimol/B1: 2.12299	Sterimol/B2: 3.29359	Sterimol/B3: 4.11582
Sterimol/B4: 8.49951	Sterimol/L: 19.2849

Surface and Volume Properties
Accessible surface: 639.399	Positive charged surface: 437.062	Negative charged surface: 202.337	Volume: 355.5
Hydrophobic surface: 549.021	Hydrophilic surface: 90.378

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.